The transit time difference of fluid particles moving along the upper and lower surfaces of a lift-producing airfoil is studied here both theoretically and numerically.We show that,under thin airfoil assumption and fo...The transit time difference of fluid particles moving along the upper and lower surfaces of a lift-producing airfoil is studied here both theoretically and numerically.We show that,under thin airfoil assumption and for potential flow,the transit time difference is equal to the circulation divided by the square of the inflow velocity and the lift coefficient is equal to half of the number of chords travelled by the airfoil during the transit time difference.An analysis of transit time difference for very thick airfoil(c.f.very large angle of attack)suggests the transit time may change sign beyond thin airfoil assumption,a conclusion supported by an example of flow with an attached vortex.Thus,fluid particles may transit the upper surface with less,equal and more time than those transiting the lower surface for lift producing airfoils,depending on the configuration of flow structure and geometry.展开更多
Ab initio modeling of dynamic structure factors(DSF)and related density response properties in the warm dense matter(WDM)regime is a challenging computational task.The DSF,convolved with a probing X-ray beam and instr...Ab initio modeling of dynamic structure factors(DSF)and related density response properties in the warm dense matter(WDM)regime is a challenging computational task.The DSF,convolved with a probing X-ray beam and instrument function,is measured in X-ray Thom-son scattering(XRTS)experiments,which allow the study of electronic structure properties at the microscopic level.Among the various ab initio methods,linear-response time-dependent density-functional theory(LR-TDDFT)is a key framework for simulating the DSF.The standard approach in LR-TDDFT for computing the DSF relies on the orbital representation.A significant drawback of this method is the unfavorable scaling of the number of required empty bands as the wavenumber increases,making LR-TDDFT impractical for modeling XRTS measurements over large energy scales,such as in backward scattering geometry.In this work,we consider and test an alternative approach to LR-TDDFT that employs the Liouville–Lanczos(LL)method for simulating the DSF of WDM.This approach does not require empty states and allows the DSF at large momentum transfer values and over a broad frequency range to be accessed.We compare the results obtained from the LL method with those from the solution of Dyson’s equation using the standard LR-TDDFT within the projector augmented-wave formalism for isochorically heated aluminum and warm dense hydrogen.Additionally,we utilize exact path integral Monte Carlo results for the imaginary-time density-density correlation function(ITCF)of warm dense hydrogen to rigorously benchmark the LL approach.We discuss the application of the LL method for calculating DSFs and ITCFs at different wavenumbers,the effects of pseudopotentials,and the role of Lorentzian smearing.The successful validation of the LL method under WDM conditions makes it a valuable addition to the ab initio simulation landscape,supporting experimental efforts and advancing WDM theory.展开更多
Based on spin-unrestricted hartree fock theory, we present the spin unrestricted multi- configuration time dependent hartree lock theory （UMCTDHF） to describe the electron correlation dynamics of systems interacting...Based on spin-unrestricted hartree fock theory, we present the spin unrestricted multi- configuration time dependent hartree lock theory （UMCTDHF） to describe the electron correlation dynamics of systems interacting with laser field. The positive spin orbitals and the negative spin orbitals are propagated in their own subspace respectively. The spin orbital in the spin-down subspace acts with that in the spin-up subspace by the reduced density matrix and mean field operator. The ground energy is acquired by propagating the trial wave function in the imaginary time by using spin-restricted MCTDHF （RMCTDHF） and UMCTDHF respectively. Then the ionization probabilities and the electrons energies are calculated by using RMCTDHF and UMCTDHF when the laser field is present. The ionization probability calculated with UMCTDHF agrees with the previous theoretical reports very well. The UMCTDHF method is accurate and applicable for open shell system beyond the capability of the RMCTDHF method.展开更多
Time dependent nucleation theory was applied to calculate the incubation time required for α Al nucleation in rapid solidified (RS) Al Fe V Si Nd alloys. The nucleation rates were calculated as a function of tem...Time dependent nucleation theory was applied to calculate the incubation time required for α Al nucleation in rapid solidified (RS) Al Fe V Si Nd alloys. The nucleation rates were calculated as a function of temperature, and the critical cooling rates required for the formation of amorphous α Al at different neodymium concentrations were calculated too. The addition of neodymium increases the amorphizablity of α Al by increasing the incubation time and decreasing the nucleation rate and the critical cooling rate. The calculations are fitted to experimental results when liquidus temperatures are estimated from an approximation, which treats Al Fe V Si Nd as quasi binary Al Fe system.展开更多
Fundamental definitions of distance and velocity in radar measurement principle are examined and revised from strict theoretical point of view. Synchronization scheme - for clocks in uniform, translatory relative moti...Fundamental definitions of distance and velocity in radar measurement principle are examined and revised from strict theoretical point of view. Synchronization scheme - for clocks in uniform, translatory relative motion is introduced as theoretical foundation for GPS and GLONASS type navigation and positioning technology. Traditional definitions of two-way radar measurement, based on arithmetic mean vlaue concept, turn out to be special cases of revised definitions for one-way radar measurement, based on geometric mean concept, derived from synchronization of moving clocks in accordance with the principle of relativity. The essential physical meaning of Lorentz transformation is interpreted in terms of radar measured parameters. Invariance or absoluteness of four dimensional interval turns out to be invariance or absoluteness of geometric mean time interval. The Lorentz factor turns out to be ratio of geometric mean and arithmetic mean time intervals in terms of radar measured parameters. Theoretical results are illustrated transparently by numerical examples. A crucial experiment for direct testing of the second postulate of special relativity by means of GPS of GLONASS type technology is proposed in this paper.展开更多
In the relativistic mechanics, we calculate a minimal distance between the time scale of a one-dimensional motion having a larger velocity and the time scale of a similar motion with a lower velocity. Concerning the q...In the relativistic mechanics, we calculate a minimal distance between the time scale of a one-dimensional motion having a larger velocity and the time scale of a similar motion with a lower velocity. Concerning the quantum theory, we demonstrate that mechanical parameters entering the electron motion in the Bohr hydrogen atom can provide us with a correct size of the time interval entering the Joule-Lenz law for the emission energy between two neighbouring quantum levels of the atom.展开更多
A series of blue and blue‑green Ir(Ⅲ)complexes has been investigated theoretically to explore their electronic structures,photophysical properties,efficiency roll‑off effect,and thermal activation delayed fluorescenc...A series of blue and blue‑green Ir(Ⅲ)complexes has been investigated theoretically to explore their electronic structures,photophysical properties,efficiency roll‑off effect,and thermal activation delayed fluorescence(TADF)properties.All calculations were performed using density functional theory(DFT)and time‑dependent density functional theory(TDDFT).Calculations for electronic structures,frontier molecular orbital characteristics(which determine the efficiency roll‑off effect of the complexes),and photophysical properties were conducted using the Gaussian 09 software package.The calculation of spin‑orbit coupling matrix elements<T|HSOC|S>,which determine the TADF properties of the complexes,was performed using the ORCA software package.The calculation results show that the auxiliary ligand tetraphenylimidodiphosphinate(tpip),a strong electron‑withdrawing group,can mitigate the efficiency roll‑off effect of the complex.Furthermore,TADF is observed in one of the designed complexes,(F_(3)Phppy)_(2)Ir(tpip),where F_(3)Phppy=2‑[4‑(2,4,6‑trifluorophenyl)phenyl]pyridine.展开更多
BACKGROUND Stroke is the leading cause of adult lifelong disability worldwide.A stroke is an acute cerebrovascular disease with a variety of causes and corresponding clinical symptoms.Around 75%of surviving stroke pat...BACKGROUND Stroke is the leading cause of adult lifelong disability worldwide.A stroke is an acute cerebrovascular disease with a variety of causes and corresponding clinical symptoms.Around 75%of surviving stroke patients experience impaired nerve function,and some suffer from traumatic fractures,which can lead to special care needs.AIM To determine the effect of timing theory continuous care,with resistance training,on the rehabilitation and mental health of caregivers and stroke patients with traumatic fractures.METHODS Between January 2017 to March 2021,we selected 100 hospital admissions with post-stroke hemiplegia complicated with a traumatic fracture.Two participant groups were created:(1)Control group:given resistance training;and(2)Observation group:given timing theory continuous care combined with resistance training.The degree of satisfaction and differences in bone and phosphorus metabolism indexes between the two groups were compared.The self-perceived burden scale(SPBS)and caregiver burden questionnaire were used to evaluate the psychological health of patients and caregivers.The Harris hip function score,ability of daily living(ADL)scale,and global quality of life questionnaire(GQOL-74)were used to evaluate hip function,ability of daily living,and quality of life.RESULTS Data were collected prior to and after intervention.Alkaline phosphatase(ALP),osteocalcin,and vitamin D3 in the observation group and control group increased after intervention(P<0.05),and carboxy-terminal peptide of type I collagenβSpecial sequence(β-CTX)decreased(P<0.05).ALP and osteocalcin in the observation group were higher than in the control group(P<0.05).There was no significant difference inβ-CTX and vitamin D3 between the two groups(P>0.05).The SPBS score of the observation group was lower and the ADL score was higher than the control group.The burden score was lower and the Harris hip function and GQOL-74 scores were higher than that of the control group(P<0.05).The observation group’s satisfaction rating was 94.00%,which was higher than the rating from the control group(P<0.05).CONCLUSION Timing theory continuous nursing with resistance training can reduce hip dysfunction in stroke patients with a traumatic fracture and enhance quality of life and mental health of patients and caregivers.展开更多
BACKGROUND The comprehension and utilization of timing theory and behavior change can offer a more extensive and individualized provision of support and treatment alternatives for primipara.This has the potential to e...BACKGROUND The comprehension and utilization of timing theory and behavior change can offer a more extensive and individualized provision of support and treatment alternatives for primipara.This has the potential to enhance the psychological well-being and overall quality of life for primipara,while also furnishing healthcare providers with efficacious interventions to tackle the psychological and physiological obstacles encountered during the stages of pregnancy and postpartum.AIM To explore the effect of timing theory combined with behavior change on selfefficacy,negative emotions and quality of life in patients with primipara.METHODS A total of 80 primipara cases were selected and admitted to our hospital between August 2020 and May 2022.These cases were divided into two groups,namely the observation group and the control group,with 40 cases in each group.The nursing interventions differed between the two groups,with the control group receiving routine nursing and the observation group receiving integrated nursing based on the timing theory and behavior change.The study aimed to compare the pre-and post-nursing scores of Chinese Perceived Stress Scale(CPSS),Edinburgh Postpartum Depression Scale(EPDS),Self-rating Anxiety Scale(SAS),breast milk knowledge,self-efficacy,and SF-36 quality of life in both groups.RESULTS After nursing,the CPSS,EPDS,and SAS scores of the two groups was significantly lower than that before nursing,and the CPSS,EPDS,and SAS scores of the observation group was significantly lower than that of the control group(P=0.002,P=0.011,and P=0.001 respectively).After nursing,the breastfeeding knowledge mastery,selfefficacy,and SF-36 quality of life scores was significantly higher than that before nursing,and the breastfeeding knowledge mastery(P=0.013),self-efficacy(P=0.008),and SF-36 quality of life(P=0.011)scores of the observation group was significantly higher than that of the control group.CONCLUSION The integration of timing theory and behavior change integrated theory has been found to be an effective approach in alleviating negative mood and stress experienced by primipara individuals,while also enhancing their selfefficacy and overall quality of life.This study focuses on the key concepts of timing theory,behavior change,primipara individuals,negative mood,and quality of life.展开更多
The effects of the interactions between bi-directional pedestrians on the crossing time and the crosswalk width are studied. Firstly,the crossing process of bi-directional pedestrians is analyzed.The total crosswalk t...The effects of the interactions between bi-directional pedestrians on the crossing time and the crosswalk width are studied. Firstly,the crossing process of bi-directional pedestrians is analyzed.The total crosswalk time is divided into a discharge time and a crossing time. The interactions between bi-directional pedestrians are quantified with the drag force theory. Then,a model is developed to study the crossing time based on the kinetic energy theory and momentum theory. Subsequently,the related parameters of the proposed model are calibrated with observed information. The relationships among crosswalk width,signal time,pedestrian volume and level of service are simulated with the proposed model. The results are verified and compared with other models. The proposed model has an absolute value of relative error of 9. 38%,which is smaller than that of the Alhajyaseen model（ 15. 26%） and Highway Capacity Manual（ HCM） model（ 12. 42%）. Finally,suggested crosswalk widths at different conditions are successfully estimated with the proposed crossing time model.展开更多
BACKGROUND Patients with gastric cancer often experience slow postoperative recovery and psychological stress,necessitating enhanced nursing care to improve their prognosis.AIM To analyze the impact of a timing-theory...BACKGROUND Patients with gastric cancer often experience slow postoperative recovery and psychological stress,necessitating enhanced nursing care to improve their prognosis.AIM To analyze the impact of a timing-theory-guided three-stage integrated nursing intervention(TSIN)on the postoperative recovery of patients undergoing gastric cancer surgery.METHODS Total 84 patients that underwent gastric cancer surgeries between June 2022 and June 2024 were selected and divided into a control group and an observation group based on perioperative nursing methods.The control group(n=42)received routine nursing care,whereas the observation group(n=42)received a timing-theory-guided TSIN.The psychological adjustment capabilities,psychological stress,cancer-related fatigue levels,postoperative recovery,and quality of life of the two groups were compared.RESULTS Compared to the control group,the observation group took lesser time to get out of bed,achieve gastrointestinal motility,have the first mealtime,along with a shorter hospital stay(P<0.05).Before nursing,there were no significant differences between groups’parameters or scores(P>0.05).After nursing,the scores for psychological stress and cancer-related fatigue decreased.In contrast,the scores for psychological adjustment capabilities and quality of life increased,with more significant improvements observed in the observation group,showing significant differences within and between the groups(P<0.05).CONCLUSION Timing theory-guided TSIN can improve the psychological adjustment capabilities of patients undergoing gastric cancer surgery,reduce psychological stress and cancer-related fatigue,accelerate postoperative recovery,and improve the quality of life.展开更多
First-principles electron dynamics calculations can be applied in the investigation of a wide range of ultrafast phenomena in attosecond physics.They offer unique microscopic insight into light-induced ultrafast pheno...First-principles electron dynamics calculations can be applied in the investigation of a wide range of ultrafast phenomena in attosecond physics.They offer unique microscopic insight into light-induced ultrafast phenomena in both gas and condensed phases of matter,and thus,they are apowerful tool to develop our understanding of the physics of attosecond phenomena.We specifically review techniques employing time-dependent density functional theory(TDDFT)for investigating attosecond and strong-field phenomena.First,we describe this theoretical framework that enables the modeling of perturbative and non-perturbative electron dynamics in materials,including atoms,molecules,and solids.We then discuss its application to attosecond experiments,focusing on the reconstruction of attosecond beating by interference of two-photon transitions(RABBIT)measurements.Wealso briefly review first-principles calculations of optical properties of solids with TDDFT in the linear response regime and their extension to calculations of transient optical properties of solids in non-equilibrium phases,by simulating experimental pump-probe setups.We further demonstrate the application of TDDFT simulation to high-order harmonic generation in solids.First-principles calculations have predictive power,and hence they can be utilized to design future experiments to explore nonequilibrium and nonlinear ultrafast phenomena in matter and characterize and control metastable light-induced quantum states.展开更多
Permanent dipole moments induced high-order harmonic generation(HHG)signals offer a potential approach to producing elliptically or even circularly polarized X-ray attosecond sources.Previous studies on this topic hav...Permanent dipole moments induced high-order harmonic generation(HHG)signals offer a potential approach to producing elliptically or even circularly polarized X-ray attosecond sources.Previous studies on this topic have mainly focused on diatomic molecules such as CO and HeH.Based on this scheme,significant HHG signals in the direction perpendicular to the molecular axis can be observed in both the high-energy and low-energy regions.However,we found that the high-order harmonics induced by the permanent dipole moments of polyatomic complex molecules involve more intricate physical processes.Using time-dependent density functional theory,we simulated the dynamics of HHG from NH2COOH and NH2COSH interacting with linearly polarized lasers.We found that the harmonic signals in the direction perpendicular to the N-C bond were significantly enhanced in the high-energy photon region.Our analysis indicates that this is due to the complex molecular configuration of NH_(2)COOH and NH_(2)COSH:while the NH_(2) group has C_(2v) symmetry,both COOH and COSH groups lack this symmetry.This structural characteristic results in permanent dipole moments being felt only when electrons return to either COSH or COOH groups,but not to NH_(2) group.Additionally,our results reveal a multi-plateau structure in HHG signal along laser polarization direction,a phenomenon arising from multi-electron and multiorbital effects during interaction between complex molecule and strong laser field.展开更多
Spin excitations play a fundamental role in understanding magnetic properties of materials,and have significant technological implications for magnonic devices.However,accurately modeling these in transition-metal and...Spin excitations play a fundamental role in understanding magnetic properties of materials,and have significant technological implications for magnonic devices.However,accurately modeling these in transition-metal and rare-earth compounds remains a formidable challenge.Here,we present a fully first-principles approach for calculating spin-wave spectra based on time-dependent(TD)density-functional perturbation theory(DFPT),using nonempirical Hubbard functionals.This approach is implemented in a general noncollinear formulation,enabling the study of magnons in both collinear and noncollinear magnetic systems.Unlike methods that rely on empirical Hubbard U parameters to describe the ground state,and Heisenberg Hamiltonians for describing magnetic excitations,the methodology developed here probes directly the dynamical spin susceptibility(efficiently evaluated with TDDFPT throught the Liouville-Lanczos approach),and treats the linear variation of the Hubbard augmentation(in itself calculated non-empirically)in full at a self-consistent level.Furthermore,the method satisfies the Goldstone condition without requiring empirical rescaling of the exchange-correlation kernel or explicit enforcement of sum rules,in contrast to existing state-of-the-art techniques.We benchmark the novel computational scheme on prototypical transition-metal monoxides NiO and MnO,showing remarkable agreement with experiments and highlighting the fundamental role of these newly implemented Hubbard corrections.The method holds great promise for describing collective spin excitations in complex materials containing localized electronic states.展开更多
A two-dimensional nonlinear sloshing problem is analyzed by means of the fully nonlinear theory and time domain second order theory of water waves. Liquid sloshing in a rectangular container Subjected to a horizontal ...A two-dimensional nonlinear sloshing problem is analyzed by means of the fully nonlinear theory and time domain second order theory of water waves. Liquid sloshing in a rectangular container Subjected to a horizontal excitation is simulated by the finite element method. Comparisons between the two theories are made based on their numerical results. It is found that good agreement is obtained for the case of small amplitude oscillation and obvious differences occur for large amplitude excitation. Even though, the second order solution can still exhibit typical nonlinear features of nonlinear wave and can be used instead of the fully nonlinear theory.展开更多
In this paper, a new chaotic system is introduced. The proposed system is a conventional power network that demonstrates a chaotic behavior under special operating conditions. Some features such as Lyapunov exponents ...In this paper, a new chaotic system is introduced. The proposed system is a conventional power network that demonstrates a chaotic behavior under special operating conditions. Some features such as Lyapunov exponents and a strange attractor show the chaotic behavior of the system, which decreases the system performance. Two different controllers are proposed to control the chaotic system. The first one is a nonlinear conventional controller that is simple and easy to construct, but the second one is developed based on the finite time control theory and optimized for faster control. A MATLAB-based simulation verifies the results.展开更多
Photochemical reactions have an important place in photodynamic treatments. A good use of this therapeutic method requires a good mastery of the mechanisms of the reactions involved. Therefore, we have explored in thi...Photochemical reactions have an important place in photodynamic treatments. A good use of this therapeutic method requires a good mastery of the mechanisms of the reactions involved. Therefore, we have explored in this work the photosensitization mechanism of an organometallic complex of azopyridine <em>δ</em>-OsCl<sub>2</sub>(Azpy)<sub>2</sub> through a calculation with the method of Time Dependent Density Functional Theory TDDFT. First, we evaluated the effect of polar and non-polar solvents on the triplet and singlet excited states of this complex. Then secondly, we highlighted the photosensitization mechanism to understand how the complex acts over the diseased cells. These investigations have shown that the <em>δ</em>-OsCl<sub>2</sub>(Azpy)<sub>2</sub> complex is likely to develop photodynamic activity according to two mechanisms: on one hand, it can generate damage to DNA bases or target tissues indirectly through the production of singlet oxygen in water and in DMSO. On the second hand, through the production of the anionic superoxide radical <img src="Edit_a1e628d6-dcd2-41c6-bf3c-7e3cad491857.png" alt="" />in water can act directly or indirectly on these substrates. In addition, polar solvents are assumed to better carry out the photochemical reactions of this azopyridine complex of osmium.展开更多
It has been evident that the theory and methods of dynamic derivatives are playing an increasingly important role in hybrid modeling and computations. Being constructed on various kinds of hybrid grids, that is, tim...It has been evident that the theory and methods of dynamic derivatives are playing an increasingly important role in hybrid modeling and computations. Being constructed on various kinds of hybrid grids, that is, time scales, dynamic derivatives offer superior accuracy and flexibility in approximating mathematically important natural processes with hard-to-predict singularities, such as the epidemic growth with unpredictable jump sizes and option market changes with high uncertainties, as compared with conventional derivatives. In this article, we shall review the novel new concepts, explore delicate relations between the most frequently used second-order dynamic derivatives and conventional derivatives. We shall investigate necessary conditions for guaranteeing the consistency between the two derivatives. We will show that such a consistency may never exist in general. This implies that the dynamic derivatives provide entirely different new tools for sensitive modeling and approximations on hybrid grids. Rigorous error analysis will be given via asymptotic expansions for further modeling and computational applications. Numerical experiments will also be given.展开更多
Numerical simulation of a two-dimensional nonlinear sloshing problem is preceded by the finite element method. Two theories are used. One is fully nonlinear theory; the other is time domain second order theory. A liqu...Numerical simulation of a two-dimensional nonlinear sloshing problem is preceded by the finite element method. Two theories are used. One is fully nonlinear theory; the other is time domain second order theory. A liquid sloshing in a rectangular container subjected to a horizontal excitation is simulated using these two theories. Numerical results are obtained and comparisons are made. It is found that a good agreement is obtained for the case of small amplitude oscillation. For the situation of large amplitude excitation, although the differences between using the two theories are obvious the second order solution can still exhibit typical nonlinear features of nonlinear wave.展开更多
基金supported partly by the National Key Project of China(No.GJXM92579)the National Science and Technology Major Project of China(No.2017-II-003-0015)the National Natural Science Foundation of China(No.11721202)。
文摘The transit time difference of fluid particles moving along the upper and lower surfaces of a lift-producing airfoil is studied here both theoretically and numerically.We show that,under thin airfoil assumption and for potential flow,the transit time difference is equal to the circulation divided by the square of the inflow velocity and the lift coefficient is equal to half of the number of chords travelled by the airfoil during the transit time difference.An analysis of transit time difference for very thick airfoil(c.f.very large angle of attack)suggests the transit time may change sign beyond thin airfoil assumption,a conclusion supported by an example of flow with an attached vortex.Thus,fluid particles may transit the upper surface with less,equal and more time than those transiting the lower surface for lift producing airfoils,depending on the configuration of flow structure and geometry.
基金supported by the Center for Advanced Systems Understanding(CASUS),financed by Germany’s Federal Ministry of Education and Research(BMBF)and the Saxon State Government out of the State Budget approved by the Saxon State Parliamentfunding from the European Research Council(ERC)under the European Union’s Horizon 2022 research and innovation programme(Grant Agreement No.101076233,“PREXTREME”)funding from the European Union’s Just Transition Fund(JTF)within the project Röntgenlaser-Optimierung der Laserfusion(ROLF),Contract No.5086999001,co-financed by the Saxon State Government out of the State Budget approved by the Saxon State Parliament.
文摘Ab initio modeling of dynamic structure factors(DSF)and related density response properties in the warm dense matter(WDM)regime is a challenging computational task.The DSF,convolved with a probing X-ray beam and instrument function,is measured in X-ray Thom-son scattering(XRTS)experiments,which allow the study of electronic structure properties at the microscopic level.Among the various ab initio methods,linear-response time-dependent density-functional theory(LR-TDDFT)is a key framework for simulating the DSF.The standard approach in LR-TDDFT for computing the DSF relies on the orbital representation.A significant drawback of this method is the unfavorable scaling of the number of required empty bands as the wavenumber increases,making LR-TDDFT impractical for modeling XRTS measurements over large energy scales,such as in backward scattering geometry.In this work,we consider and test an alternative approach to LR-TDDFT that employs the Liouville–Lanczos(LL)method for simulating the DSF of WDM.This approach does not require empty states and allows the DSF at large momentum transfer values and over a broad frequency range to be accessed.We compare the results obtained from the LL method with those from the solution of Dyson’s equation using the standard LR-TDDFT within the projector augmented-wave formalism for isochorically heated aluminum and warm dense hydrogen.Additionally,we utilize exact path integral Monte Carlo results for the imaginary-time density-density correlation function(ITCF)of warm dense hydrogen to rigorously benchmark the LL approach.We discuss the application of the LL method for calculating DSFs and ITCFs at different wavenumbers,the effects of pseudopotentials,and the role of Lorentzian smearing.The successful validation of the LL method under WDM conditions makes it a valuable addition to the ab initio simulation landscape,supporting experimental efforts and advancing WDM theory.
文摘Based on spin-unrestricted hartree fock theory, we present the spin unrestricted multi- configuration time dependent hartree lock theory （UMCTDHF） to describe the electron correlation dynamics of systems interacting with laser field. The positive spin orbitals and the negative spin orbitals are propagated in their own subspace respectively. The spin orbital in the spin-down subspace acts with that in the spin-up subspace by the reduced density matrix and mean field operator. The ground energy is acquired by propagating the trial wave function in the imaginary time by using spin-restricted MCTDHF （RMCTDHF） and UMCTDHF respectively. Then the ionization probabilities and the electrons energies are calculated by using RMCTDHF and UMCTDHF when the laser field is present. The ionization probability calculated with UMCTDHF agrees with the previous theoretical reports very well. The UMCTDHF method is accurate and applicable for open shell system beyond the capability of the RMCTDHF method.
基金Project supported by the National Natural Science Foundation of China(55791020)
文摘Time dependent nucleation theory was applied to calculate the incubation time required for α Al nucleation in rapid solidified (RS) Al Fe V Si Nd alloys. The nucleation rates were calculated as a function of temperature, and the critical cooling rates required for the formation of amorphous α Al at different neodymium concentrations were calculated too. The addition of neodymium increases the amorphizablity of α Al by increasing the incubation time and decreasing the nucleation rate and the critical cooling rate. The calculations are fitted to experimental results when liquidus temperatures are estimated from an approximation, which treats Al Fe V Si Nd as quasi binary Al Fe system.
文摘Fundamental definitions of distance and velocity in radar measurement principle are examined and revised from strict theoretical point of view. Synchronization scheme - for clocks in uniform, translatory relative motion is introduced as theoretical foundation for GPS and GLONASS type navigation and positioning technology. Traditional definitions of two-way radar measurement, based on arithmetic mean vlaue concept, turn out to be special cases of revised definitions for one-way radar measurement, based on geometric mean concept, derived from synchronization of moving clocks in accordance with the principle of relativity. The essential physical meaning of Lorentz transformation is interpreted in terms of radar measured parameters. Invariance or absoluteness of four dimensional interval turns out to be invariance or absoluteness of geometric mean time interval. The Lorentz factor turns out to be ratio of geometric mean and arithmetic mean time intervals in terms of radar measured parameters. Theoretical results are illustrated transparently by numerical examples. A crucial experiment for direct testing of the second postulate of special relativity by means of GPS of GLONASS type technology is proposed in this paper.
文摘In the relativistic mechanics, we calculate a minimal distance between the time scale of a one-dimensional motion having a larger velocity and the time scale of a similar motion with a lower velocity. Concerning the quantum theory, we demonstrate that mechanical parameters entering the electron motion in the Bohr hydrogen atom can provide us with a correct size of the time interval entering the Joule-Lenz law for the emission energy between two neighbouring quantum levels of the atom.
文摘A series of blue and blue‑green Ir(Ⅲ)complexes has been investigated theoretically to explore their electronic structures,photophysical properties,efficiency roll‑off effect,and thermal activation delayed fluorescence(TADF)properties.All calculations were performed using density functional theory(DFT)and time‑dependent density functional theory(TDDFT).Calculations for electronic structures,frontier molecular orbital characteristics(which determine the efficiency roll‑off effect of the complexes),and photophysical properties were conducted using the Gaussian 09 software package.The calculation of spin‑orbit coupling matrix elements<T|HSOC|S>,which determine the TADF properties of the complexes,was performed using the ORCA software package.The calculation results show that the auxiliary ligand tetraphenylimidodiphosphinate(tpip),a strong electron‑withdrawing group,can mitigate the efficiency roll‑off effect of the complex.Furthermore,TADF is observed in one of the designed complexes,(F_(3)Phppy)_(2)Ir(tpip),where F_(3)Phppy=2‑[4‑(2,4,6‑trifluorophenyl)phenyl]pyridine.
文摘BACKGROUND Stroke is the leading cause of adult lifelong disability worldwide.A stroke is an acute cerebrovascular disease with a variety of causes and corresponding clinical symptoms.Around 75%of surviving stroke patients experience impaired nerve function,and some suffer from traumatic fractures,which can lead to special care needs.AIM To determine the effect of timing theory continuous care,with resistance training,on the rehabilitation and mental health of caregivers and stroke patients with traumatic fractures.METHODS Between January 2017 to March 2021,we selected 100 hospital admissions with post-stroke hemiplegia complicated with a traumatic fracture.Two participant groups were created:(1)Control group:given resistance training;and(2)Observation group:given timing theory continuous care combined with resistance training.The degree of satisfaction and differences in bone and phosphorus metabolism indexes between the two groups were compared.The self-perceived burden scale(SPBS)and caregiver burden questionnaire were used to evaluate the psychological health of patients and caregivers.The Harris hip function score,ability of daily living(ADL)scale,and global quality of life questionnaire(GQOL-74)were used to evaluate hip function,ability of daily living,and quality of life.RESULTS Data were collected prior to and after intervention.Alkaline phosphatase(ALP),osteocalcin,and vitamin D3 in the observation group and control group increased after intervention(P<0.05),and carboxy-terminal peptide of type I collagenβSpecial sequence(β-CTX)decreased(P<0.05).ALP and osteocalcin in the observation group were higher than in the control group(P<0.05).There was no significant difference inβ-CTX and vitamin D3 between the two groups(P>0.05).The SPBS score of the observation group was lower and the ADL score was higher than the control group.The burden score was lower and the Harris hip function and GQOL-74 scores were higher than that of the control group(P<0.05).The observation group’s satisfaction rating was 94.00%,which was higher than the rating from the control group(P<0.05).CONCLUSION Timing theory continuous nursing with resistance training can reduce hip dysfunction in stroke patients with a traumatic fracture and enhance quality of life and mental health of patients and caregivers.
文摘BACKGROUND The comprehension and utilization of timing theory and behavior change can offer a more extensive and individualized provision of support and treatment alternatives for primipara.This has the potential to enhance the psychological well-being and overall quality of life for primipara,while also furnishing healthcare providers with efficacious interventions to tackle the psychological and physiological obstacles encountered during the stages of pregnancy and postpartum.AIM To explore the effect of timing theory combined with behavior change on selfefficacy,negative emotions and quality of life in patients with primipara.METHODS A total of 80 primipara cases were selected and admitted to our hospital between August 2020 and May 2022.These cases were divided into two groups,namely the observation group and the control group,with 40 cases in each group.The nursing interventions differed between the two groups,with the control group receiving routine nursing and the observation group receiving integrated nursing based on the timing theory and behavior change.The study aimed to compare the pre-and post-nursing scores of Chinese Perceived Stress Scale(CPSS),Edinburgh Postpartum Depression Scale(EPDS),Self-rating Anxiety Scale(SAS),breast milk knowledge,self-efficacy,and SF-36 quality of life in both groups.RESULTS After nursing,the CPSS,EPDS,and SAS scores of the two groups was significantly lower than that before nursing,and the CPSS,EPDS,and SAS scores of the observation group was significantly lower than that of the control group(P=0.002,P=0.011,and P=0.001 respectively).After nursing,the breastfeeding knowledge mastery,selfefficacy,and SF-36 quality of life scores was significantly higher than that before nursing,and the breastfeeding knowledge mastery(P=0.013),self-efficacy(P=0.008),and SF-36 quality of life(P=0.011)scores of the observation group was significantly higher than that of the control group.CONCLUSION The integration of timing theory and behavior change integrated theory has been found to be an effective approach in alleviating negative mood and stress experienced by primipara individuals,while also enhancing their selfefficacy and overall quality of life.This study focuses on the key concepts of timing theory,behavior change,primipara individuals,negative mood,and quality of life.
基金Supported by the National Natural Science Foundation of China(51278220)
文摘The effects of the interactions between bi-directional pedestrians on the crossing time and the crosswalk width are studied. Firstly,the crossing process of bi-directional pedestrians is analyzed.The total crosswalk time is divided into a discharge time and a crossing time. The interactions between bi-directional pedestrians are quantified with the drag force theory. Then,a model is developed to study the crossing time based on the kinetic energy theory and momentum theory. Subsequently,the related parameters of the proposed model are calibrated with observed information. The relationships among crosswalk width,signal time,pedestrian volume and level of service are simulated with the proposed model. The results are verified and compared with other models. The proposed model has an absolute value of relative error of 9. 38%,which is smaller than that of the Alhajyaseen model（ 15. 26%） and Highway Capacity Manual（ HCM） model（ 12. 42%）. Finally,suggested crosswalk widths at different conditions are successfully estimated with the proposed crossing time model.
文摘BACKGROUND Patients with gastric cancer often experience slow postoperative recovery and psychological stress,necessitating enhanced nursing care to improve their prognosis.AIM To analyze the impact of a timing-theory-guided three-stage integrated nursing intervention(TSIN)on the postoperative recovery of patients undergoing gastric cancer surgery.METHODS Total 84 patients that underwent gastric cancer surgeries between June 2022 and June 2024 were selected and divided into a control group and an observation group based on perioperative nursing methods.The control group(n=42)received routine nursing care,whereas the observation group(n=42)received a timing-theory-guided TSIN.The psychological adjustment capabilities,psychological stress,cancer-related fatigue levels,postoperative recovery,and quality of life of the two groups were compared.RESULTS Compared to the control group,the observation group took lesser time to get out of bed,achieve gastrointestinal motility,have the first mealtime,along with a shorter hospital stay(P<0.05).Before nursing,there were no significant differences between groups’parameters or scores(P>0.05).After nursing,the scores for psychological stress and cancer-related fatigue decreased.In contrast,the scores for psychological adjustment capabilities and quality of life increased,with more significant improvements observed in the observation group,showing significant differences within and between the groups(P<0.05).CONCLUSION Timing theory-guided TSIN can improve the psychological adjustment capabilities of patients undergoing gastric cancer surgery,reduce psychological stress and cancer-related fatigue,accelerate postoperative recovery,and improve the quality of life.
基金supported by JSPS KAKENHI Grant Numbers JP20K14382 and JP21H01842the Cluster of Excellence 'CUI: Advanced Imaging of Matter'- EXC 2056 - project ID 390715994+5 种基金SFB-925 "Light induced dynamics and control of correlated quantum systems" – project 170620586 of the Deutsche Forschungsgemeinschaft (DFG)the Max Planck-New York City Center for Non-Equilibrium Quantum PhenomenaThis work was also supported by MEXT Promotion of Development of a Joint Usage/ Research System Project: Coalition of Universities for Research Excellence Program (CURE) Grant Number JPMXP1323015474We also acknowledge support from the Marie Sk{\l}odowska- Curie Doctoral Network TIMES, grant No. 101118915, and SPARKLE grant No. 101169225the Italian Ministry of University and Research (MUR) under the PRIN 2022 Grant No 2022PX279E_003Next Generation EUPartenariato Esteso NQSTI - Spoke 2 (THENCE-PE00000023). The Flatiron Institute is a division of the Simons Foundation. This work used computational resources of the HPC systems at the Max Planck Computing and Data Facility (MPCDF), and the Fujitsu PRIMERGY CX400M1/CX2550M5 (Oakbridge-CX) at the Information Technology Center, the University of Tokyo through the HPCI System Research Project (Project ID:hp220112).
文摘First-principles electron dynamics calculations can be applied in the investigation of a wide range of ultrafast phenomena in attosecond physics.They offer unique microscopic insight into light-induced ultrafast phenomena in both gas and condensed phases of matter,and thus,they are apowerful tool to develop our understanding of the physics of attosecond phenomena.We specifically review techniques employing time-dependent density functional theory(TDDFT)for investigating attosecond and strong-field phenomena.First,we describe this theoretical framework that enables the modeling of perturbative and non-perturbative electron dynamics in materials,including atoms,molecules,and solids.We then discuss its application to attosecond experiments,focusing on the reconstruction of attosecond beating by interference of two-photon transitions(RABBIT)measurements.Wealso briefly review first-principles calculations of optical properties of solids with TDDFT in the linear response regime and their extension to calculations of transient optical properties of solids in non-equilibrium phases,by simulating experimental pump-probe setups.We further demonstrate the application of TDDFT simulation to high-order harmonic generation in solids.First-principles calculations have predictive power,and hence they can be utilized to design future experiments to explore nonequilibrium and nonlinear ultrafast phenomena in matter and characterize and control metastable light-induced quantum states.
基金supported by the Fundamental Research Funds for the Central Universities(Grant Nos.GK202207012 and QCYRCXM-2022-241).
文摘Permanent dipole moments induced high-order harmonic generation(HHG)signals offer a potential approach to producing elliptically or even circularly polarized X-ray attosecond sources.Previous studies on this topic have mainly focused on diatomic molecules such as CO and HeH.Based on this scheme,significant HHG signals in the direction perpendicular to the molecular axis can be observed in both the high-energy and low-energy regions.However,we found that the high-order harmonics induced by the permanent dipole moments of polyatomic complex molecules involve more intricate physical processes.Using time-dependent density functional theory,we simulated the dynamics of HHG from NH2COOH and NH2COSH interacting with linearly polarized lasers.We found that the harmonic signals in the direction perpendicular to the N-C bond were significantly enhanced in the high-energy photon region.Our analysis indicates that this is due to the complex molecular configuration of NH_(2)COOH and NH_(2)COSH:while the NH_(2) group has C_(2v) symmetry,both COOH and COSH groups lack this symmetry.This structural characteristic results in permanent dipole moments being felt only when electrons return to either COSH or COOH groups,but not to NH_(2) group.Additionally,our results reveal a multi-plateau structure in HHG signal along laser polarization direction,a phenomenon arising from multi-electron and multiorbital effects during interaction between complex molecule and strong laser field.
基金support by the NCCR MARVEL,a National Centre of Competence in Research,funded by the Swiss National Science Foundation(Grant number 205602)the Fellowship from the EPFL QSE Center“Many-body neural simulations of quantum materials”(Grant number 10060)supported by a grant from the Swiss National Supercomputing Centre(CSCS)under project ID s1073 and mr33(Piz Daint).
文摘Spin excitations play a fundamental role in understanding magnetic properties of materials,and have significant technological implications for magnonic devices.However,accurately modeling these in transition-metal and rare-earth compounds remains a formidable challenge.Here,we present a fully first-principles approach for calculating spin-wave spectra based on time-dependent(TD)density-functional perturbation theory(DFPT),using nonempirical Hubbard functionals.This approach is implemented in a general noncollinear formulation,enabling the study of magnons in both collinear and noncollinear magnetic systems.Unlike methods that rely on empirical Hubbard U parameters to describe the ground state,and Heisenberg Hamiltonians for describing magnetic excitations,the methodology developed here probes directly the dynamical spin susceptibility(efficiently evaluated with TDDFPT throught the Liouville-Lanczos approach),and treats the linear variation of the Hubbard augmentation(in itself calculated non-empirically)in full at a self-consistent level.Furthermore,the method satisfies the Goldstone condition without requiring empirical rescaling of the exchange-correlation kernel or explicit enforcement of sum rules,in contrast to existing state-of-the-art techniques.We benchmark the novel computational scheme on prototypical transition-metal monoxides NiO and MnO,showing remarkable agreement with experiments and highlighting the fundamental role of these newly implemented Hubbard corrections.The method holds great promise for describing collective spin excitations in complex materials containing localized electronic states.
文摘A two-dimensional nonlinear sloshing problem is analyzed by means of the fully nonlinear theory and time domain second order theory of water waves. Liquid sloshing in a rectangular container Subjected to a horizontal excitation is simulated by the finite element method. Comparisons between the two theories are made based on their numerical results. It is found that good agreement is obtained for the case of small amplitude oscillation and obvious differences occur for large amplitude excitation. Even though, the second order solution can still exhibit typical nonlinear features of nonlinear wave and can be used instead of the fully nonlinear theory.
文摘In this paper, a new chaotic system is introduced. The proposed system is a conventional power network that demonstrates a chaotic behavior under special operating conditions. Some features such as Lyapunov exponents and a strange attractor show the chaotic behavior of the system, which decreases the system performance. Two different controllers are proposed to control the chaotic system. The first one is a nonlinear conventional controller that is simple and easy to construct, but the second one is developed based on the finite time control theory and optimized for faster control. A MATLAB-based simulation verifies the results.
文摘Photochemical reactions have an important place in photodynamic treatments. A good use of this therapeutic method requires a good mastery of the mechanisms of the reactions involved. Therefore, we have explored in this work the photosensitization mechanism of an organometallic complex of azopyridine <em>δ</em>-OsCl<sub>2</sub>(Azpy)<sub>2</sub> through a calculation with the method of Time Dependent Density Functional Theory TDDFT. First, we evaluated the effect of polar and non-polar solvents on the triplet and singlet excited states of this complex. Then secondly, we highlighted the photosensitization mechanism to understand how the complex acts over the diseased cells. These investigations have shown that the <em>δ</em>-OsCl<sub>2</sub>(Azpy)<sub>2</sub> complex is likely to develop photodynamic activity according to two mechanisms: on one hand, it can generate damage to DNA bases or target tissues indirectly through the production of singlet oxygen in water and in DMSO. On the second hand, through the production of the anionic superoxide radical <img src="Edit_a1e628d6-dcd2-41c6-bf3c-7e3cad491857.png" alt="" />in water can act directly or indirectly on these substrates. In addition, polar solvents are assumed to better carry out the photochemical reactions of this azopyridine complex of osmium.
文摘It has been evident that the theory and methods of dynamic derivatives are playing an increasingly important role in hybrid modeling and computations. Being constructed on various kinds of hybrid grids, that is, time scales, dynamic derivatives offer superior accuracy and flexibility in approximating mathematically important natural processes with hard-to-predict singularities, such as the epidemic growth with unpredictable jump sizes and option market changes with high uncertainties, as compared with conventional derivatives. In this article, we shall review the novel new concepts, explore delicate relations between the most frequently used second-order dynamic derivatives and conventional derivatives. We shall investigate necessary conditions for guaranteeing the consistency between the two derivatives. We will show that such a consistency may never exist in general. This implies that the dynamic derivatives provide entirely different new tools for sensitive modeling and approximations on hybrid grids. Rigorous error analysis will be given via asymptotic expansions for further modeling and computational applications. Numerical experiments will also be given.
文摘Numerical simulation of a two-dimensional nonlinear sloshing problem is preceded by the finite element method. Two theories are used. One is fully nonlinear theory; the other is time domain second order theory. A liquid sloshing in a rectangular container subjected to a horizontal excitation is simulated using these two theories. Numerical results are obtained and comparisons are made. It is found that a good agreement is obtained for the case of small amplitude oscillation. For the situation of large amplitude excitation, although the differences between using the two theories are obvious the second order solution can still exhibit typical nonlinear features of nonlinear wave.
