We give a detailed examination of potential energy curves of the singlet and triplet states of CFC1 correlated with the lowest three dissociation limits. The calculations are carried out at the internally contracted m...We give a detailed examination of potential energy curves of the singlet and triplet states of CFC1 correlated with the lowest three dissociation limits. The calculations are carried out at the internally contracted multi- reference configuration interaction/cc-pV（T＋d）Z level with the other two geometric parameters fixed at the state equilibrium conformation. The vertical transition energy, the oscillator strength, the main configuration and the electron transition are also investigated at the same level.展开更多
Nine low-lying electronic states of the AsP molecule, including ∑＋, ∏, and A symmetries with singlet, triplet, and quintet spin multiplicities, are studied using multi-reference configuration interaction method. Th...Nine low-lying electronic states of the AsP molecule, including ∑＋, ∏, and A symmetries with singlet, triplet, and quintet spin multiplicities, are studied using multi-reference configuration interaction method. The potential energy curves and the spectroscopic constants of these nine states are determined, and compared with the experimental observed data as well as other theoretical works available at present. Three quintet states are reported for the first time. Furthermore, the analytical potential energy functions of these states are fitted using Murrell-Sorbie function and least sauare fitting method.展开更多
The potential energy curves for neutrals and multiply charged ions of carbon monosulfide are computed with highly correlated multi-reference configuration interaction wavefunctions.The correlations of inner-shell elec...The potential energy curves for neutrals and multiply charged ions of carbon monosulfide are computed with highly correlated multi-reference configuration interaction wavefunctions.The correlations of inner-shell electrons with the scalar relativistic effects are included in the present computations.The spectroscopic constants,dissociation energies,ionization energies for ground and low-lying excited states together with corresponding electronic configurations of ions are obtained,and a good agreement between the present work and existing experiments is found.No theoretical evidence is found for the adiabatically stable CSq＋（q〉2） ions according to the present ab initio calculations.The calculated values for 1st-6th ionization energies are 11.25,32.66,64.82,106.25,159.75,and 224.64 eV,respectively.The kinetic energy release data of fragments are provided by the present work for further experimental comparisons.展开更多
The Hartree-Fock equation is non-linear and has, in principle, multiple solutions. The ωth HF extreme and its associated virtual spin-orbitals furnish an orthogonal base Bω of the full configuration interaction spac...The Hartree-Fock equation is non-linear and has, in principle, multiple solutions. The ωth HF extreme and its associated virtual spin-orbitals furnish an orthogonal base Bω of the full configuration interaction space. Although all Bω bases generate the same CI space, the corresponding configurations of each Bω base have distinct quantum-mechanical information contents. In previous works, we have introduced a multi-reference configuration interaction method, based on the multiple extremes of the Hartree-Fock problem. This method was applied to calculate the permanent electrical dipole and quadrupole moments of some small molecules using minimal and double, triple and polarized double-zeta bases. In all cases were possible, using a reduced number of configurations, to obtain dipole and quadrupole moments in close agreement with the experimental values and energies without compromising the energy of the state function. These results show the positive effect of the use of the multi-reference Hartree-Fock bases that allowed a better extraction of quantum mechanical information from the several Bω bases. But to extend these ideas for larger systems and atomic bases, it is necessary to develop criteria to build the multireference Hartree-Fock bases. In this project, we are beginning a study of the non-uniform distribution of quantum-mechanical information content of the Bω bases, searching identify the factors that allowed obtain the good results cited展开更多
Rotor-to-rotor interaction among neighboring rotors of a multirotor has great significance for aerodynamically efficient multirotor design. Current research is conducted to analyze aerodynamic performance of different...Rotor-to-rotor interaction among neighboring rotors of a multirotor has great significance for aerodynamically efficient multirotor design. Current research is conducted to analyze aerodynamic performance of different octocopter configurations amid hover and forward flight. Conventional and coaxial configurations are studied and a hybrid configuration is also proposed to rectify the disadvantages associated with the earlier two. Comparison is carried out for the aforementioned configurations along with comparison of coaxial and hybrid octocopters with bigger diameter rotors in the same confined space for high thrust requirement missions. Vertical spacing of coaxial configuration is also studied. Virtual Blade Method (VBM) is considered herein due to its great computational efficiency. The results show that there are 11.89% and 14.22% loss in thrust for coaxial octocopter compared to conventional and hybrid configurations with normal size rotors and 15.61% loss compared to hybrid configuration with bigger rotors in hover, whereas coaxial square configuration performs the worst in forward flight with a lift loss of 9.1%, 14.77% and 18.8% compared to coaxial diamond, conventional and hybrid configurations with normal size rotors and 9.96% and 17.82% loss compared to coaxial diamond and hybrid configurations with bigger rotors. Combined FM shows that hybrid configuration outperforms other octocopter configurations in overall aerodynamic performance.展开更多
The full configuration interaction quantum Monte Carlo(FCIQMC)method,originally developed in quantum chemistry,has also been successful for both molecular and condensed matter systems.Another natural extension of this...The full configuration interaction quantum Monte Carlo(FCIQMC)method,originally developed in quantum chemistry,has also been successful for both molecular and condensed matter systems.Another natural extension of this methodology is its application to nuclear structure calculations.We developed an FCIQMC approach to study nuclear systems.To validate this method,we applied FCIQMC to a small model space,where the standard shell model remains computationally feasible.Specifically,we performed calculations for?ωisotopes using pf-shell GXPF1A interaction and compared the results with those obtained from the standard shell model calculations.To further demonstrate the capabilities of the FCIQMC,we investigated its performance in systems exhibiting strong correlations,where conventional nuclear structure models are less effective.Using an artificially constructed strongly correlated system with a modified GXPF1A interaction,our calculations revealed that FCIQMC delivered superior results compared to many existing methods.Finally,we applied FCIQMC to Fe isotopes in the sdpf-shell model space,showing its potential to perform accurate calculations in large model spaces that are inaccessible to the shell model because of the limitations of current computational resources.展开更多
An analytic configuration interaction method based on variationally optimized internally orthogonalized modified Laguerre orbitals is presented. We have developed the corresponding computer code. For application, we s...An analytic configuration interaction method based on variationally optimized internally orthogonalized modified Laguerre orbitals is presented. We have developed the corresponding computer code. For application, we study the 1s2s ^1S isoelectronic sequence from helium to neon, and compare with other methods. By taking into account the Eekart upper-bound theorem, we obtained more accurate and more intuitively understandable results than Hartree-Fock and multi-configuration Hartree-Fock reported results.展开更多
The interactions of oblique/bow shock waves are the key flow phenomena restricting the design and aerothermodynamic performance of high-speed vehicles.Type Ⅲ and Type Ⅳ Shock/Shock Interactions(SSIs)have been extens...The interactions of oblique/bow shock waves are the key flow phenomena restricting the design and aerothermodynamic performance of high-speed vehicles.Type Ⅲ and Type Ⅳ Shock/Shock Interactions(SSIs)have been extensively investigated,as such interactions can induce abnormal aerodynamic heating problems in hypersonic flows of vehicles.The transition process between these two distinct types of shock/shock interactions remains unclear.In the present study,a subclass of shock/shock interaction configuration is revealed and defined as Type Ⅲa.Type Ⅲa interaction can induce much more severe aerodynamic heating than a Type Ⅳ interaction which was ever reported to be the most serious in literature.The intense aerodynamic heating observed in this configuration highlights a new design point for the thermal protection system of hypersonic vehicles.A secondary Mach interaction between shock waves in the supersonic flow path of a Type Ⅲ configuration is demonstrated to be the primary mechanism for such a subclass of shock/shock interaction configuration.展开更多
The potential energy curves （PECs） of the ground state （^3∏） and three low-lying excited states （^1∑, ^3∑,^1∏） of CdSe dimer have been studied by employing quasirelativistic effective core potentials on the ...The potential energy curves （PECs） of the ground state （^3∏） and three low-lying excited states （^1∑, ^3∑,^1∏） of CdSe dimer have been studied by employing quasirelativistic effective core potentials on the basis of the complete active space self-consistent field method followed by multireference configuration interaction calculation. The four PECs are fitted to analytical potential energy functions using the Murrel-Sorbie potential function. Based on the PECs, the vibrational levels of the four states are determined by solving the Schrodinger equation of nuclear motion, and corresponding spectroscopic constants are accurately calculated. The equilibrium positions as well as the spectroscopic constants and the vibrational levels are reported. By our analysis, the ^3∏ state, of which the dissociation asymptote is Cd（^1S） ＋ Se（^3p）, is identified as a ground state of CdSe dimer, and the corresponding dissociation energy is estimated to be 0.39eV. However, the first excited state is only 1132.49cm^-1 above the ground state and the ^3∑ state is the highest in the four calculated states.展开更多
With contributions from Breit interaction, quantum electrodynarnics （QED） corrections and nuclear mass corrections to the initial and final levels are taken into account. The transition energies, transition probabil...With contributions from Breit interaction, quantum electrodynarnics （QED） corrections and nuclear mass corrections to the initial and final levels are taken into account. The transition energies, transition probabilities, and absorption oscillator strengths of Kα x-ray from Mn XVII to Mn XXIV have been calculated by using relativistic configuration interaction （RCI） and multi-configuration Dirac Fock （MCDF） method in the active interaction approach. Compared with the only available experimental transition data on He-like and Li-like manganese, the present results are in good agreement with them, and the rest of transition data of the present results are new ones. These wide range data can provide useful parameters for the study of the manganese plasma.展开更多
SiO^+ and SiO, which play vital roles in astrophysics and astrochemistry, have long attracted considerable attention.However, accurate information about excited states of SiO^+ is still limited. In this work, the stru...SiO^+ and SiO, which play vital roles in astrophysics and astrochemistry, have long attracted considerable attention.However, accurate information about excited states of SiO^+ is still limited. In this work, the structures of 14 Λ–S states and 30? states of SiO^+ are computed with explicitly correlated configuration interaction method. On the basis of the calculated potential energy curves of those Λ–S states and ? states, the spectroscopic constants of bound states are evaluated, which are in good agreement with the latest experimental results. The predissociation mechanism of B^2Σ^+ state is illuminated with the aid of spin–orbit coupling matrix elements. On the basis of the calculated potential energy curves and transition dipole moments, the radiative lifetime for each of low-lying vibrational states B^2Σ^+and A^2Π is estimated. The laser cooling scheme of SiO^+ is proposed by employing B^2Σ^+–X^2Σ^+ transition. Finally, the vertical ionization energy values from SiO(X^1Σ^+) to ionic states: SiO^+ , X^2Σ^+, B^2Σ^+, and A^2Π are calculated, which agree well with experimental measurements.展开更多
Iterative multireference configuration interaction (IMRCI) is proposed. It is exploited to compute the electronic energies of H2O and CH2(singlet and triplet states) at equilibrium and non-equilibrium geometries. The ...Iterative multireference configuration interaction (IMRCI) is proposed. It is exploited to compute the electronic energies of H2O and CH2(singlet and triplet states) at equilibrium and non-equilibrium geometries. The potential energy curves of H2O, CH2(singlet and triplet states) and N2 have also been calculated with IMRCI as well as the M?ller Plesset perturbation theory (MP2, MP3, and MP4), the coupled cluster method with single and double substitutions (CCSD), and CCSD with perturbative triples correction (CCSD(T)).These calculations demonstrate that IMRCI results are independent of the initial guess of configuration functions in the reference space and converge quickly to the results of the full configuration interaction. The IMRCI errors relative to the full configuration interaction results are at the order of magnitude of 10-5 hartree within just 2-4 iterations. Further,IMRCI provides an efficient way to find on the potential energy surface the leading electron configurations which, as correct reference states, will be very helpful for the single-reference and multireference theoretical models to obtain accurate results.展开更多
The geometries of mixed neutral and cationic BLik(k=1-7)clusters have ben determined with energy gradient method.The correlation energy is considered with the single-double configuration interaction(CISD).The boron at...The geometries of mixed neutral and cationic BLik(k=1-7)clusters have ben determined with energy gradient method.The correlation energy is considered with the single-double configuration interaction(CISD).The boron atom B takes the central position in the most stable geometries of all clusters studied except in the neutral BLi3 cluster.The binding energies per atom and the second differences in energies are discussed.展开更多
We investigate the geometries and energies of seven electronic states X-1A1, A1B1, a-3B1, B-1A2,b-3A2, C1B2 and c-3B2 of CF2 carbene using internally contracted multireference configuration interaction methods includi...We investigate the geometries and energies of seven electronic states X-1A1, A1B1, a-3B1, B-1A2,b-3A2, C1B2 and c-3B2 of CF2 carbene using internally contracted multireference configuration interaction methods including Davidson correction （icMRCIq-Q） with different basis sets aug-cc-pVXZ （X=T, Q, 5）. For the first time, the potential energy curves of electronic states of CF2 related icMRCI＋Q/aug-cc-pVTZ level. The ab initio results will and dynamics of electronic states of CF2 radical. to the lowest dissociation limit are calculated at the further increase our understanding of the structures展开更多
To validate the ability of full configuration interaction quantum Monte Carlo （FCIQMC） for studying the 2D Hubbard model near half-filling regime, the ground state energies of a 4×44×4 square lattice syste...To validate the ability of full configuration interaction quantum Monte Carlo （FCIQMC） for studying the 2D Hubbard model near half-filling regime, the ground state energies of a 4×44×4 square lattice system with various interaction strengths are calculated. It is found that the calculated results are in good agreement with those obtained by exact diagonalization （i.e., the exact values for a given basis set） when the population of psi particles （psips） is higher than the critical population required to correctly sample the ground state wave function. In addition, the variations of the average computational time per 20 Monte Carlo cycles with the coupling strength and the number of processors are also analyzed. The calculated results show that the computational efficiency of an FCIQMC calculation is mainly affected by the total population of psips and the communication between processors. These results can provide useful references for understanding the FCIQMC algorithm, studying the ground state properties of the 2D Hubbard model for the larger system size by the FCIQMC method and using a computational budget as effectively as possible.展开更多
To compute transonic flows over a complex 3D aircraft configuration, a viscous/inviscid interaction method is developed by coupling an integral boundary-layer solver with an Eluer solver in a ＂semi-inverse＂ manner. ...To compute transonic flows over a complex 3D aircraft configuration, a viscous/inviscid interaction method is developed by coupling an integral boundary-layer solver with an Eluer solver in a ＂semi-inverse＂ manner. For the turbulent boundary-layer, an integral method using Green＇s lag equation is coupled with the outer inviscid flow. A blowing velocity approach is used to simulate the displacement effects of the boundary layer. To predict the aerodynamic drag, it is developed a numerical technique called far-field method that is based on the momentum theorem, in which the total drag is divided into three component drags, i.e. viscous, induced and wave-formed. Consequently, it can provide more physical insight into the drag sources than the often-used surface integral technique. The drag decomposition can be achieved with help of the second law of thermodynamics, which implies that entropy increases and total pressure decreases only across shock wave along a streamline of an inviscid non-isentropic flow. This method has been applied to the DLR-F4 wing/body configuration showing results in good agreement with the wind tunnel data.展开更多
This study aims to explore the application of digital technology in landscape design,focusing on the research of virtual reality visualization and interactive design in the process of plant configuration.Through an in...This study aims to explore the application of digital technology in landscape design,focusing on the research of virtual reality visualization and interactive design in the process of plant configuration.Through an in-depth analysis of digital technology,the study outlines its important role in landscape design,especially in the application of plant configuration.The current application status of virtual reality technology in landscape design is discussed,as well as how interactive design can enhance user experience and participation.Furthermore,the achievements and challenges of digital technology in landscape design are summarized.Finally,it proposes future research directions and suggestions,aiming to provide new ideas and methods for practice and research in the field of landscape design and promote the further application and development of digital technology in landscape design.展开更多
This paper presents a detailed investigation of unsteady supersonic flows around a typical two-body configuration, which consists of a capsule and a canopy. The cases with different trailing distances between the caps...This paper presents a detailed investigation of unsteady supersonic flows around a typical two-body configuration, which consists of a capsule and a canopy. The cases with different trailing distances between the capsule and canopy are simulated. The objective of this study is to examine the detailed effects of trailing distance on the flow fields and analyze the flow physics of the different flow modes around the parachute-like two-body model. The computational results show unsteady pulsating flow fields in the small trailing distance cases and are in reasonable agree- ment with the experimental data. As the trailing distance increases, this unsteady flow mode takes different forms along with the wake/shock and shock/shock interactions, and then gradually fades away and transits to oscillate mode, which is very different from the former. As the trailing distance keeps increasing, only the capsule wake/canopy shock interaction is present in the flow field around the two-body model, which reveals that the unsteady capsule shock/canopy shock interaction is a key mechanism for the pulsation mode.展开更多
This paper examines the Shock/Shock Interactions（SSI）between the body and wing of aircraft in supersonic flows.The body is simplified to a flat wedge and the wing is assumed to be a sharp wing.The theoretical spatia...This paper examines the Shock/Shock Interactions（SSI）between the body and wing of aircraft in supersonic flows.The body is simplified to a flat wedge and the wing is assumed to be a sharp wing.The theoretical spatial dimension reduction method,which transforms the 3D problem into a 2D one,is used to analyze the SSI between the body and wing.The temperature and pressure behind the Mach stem induced by the wing and body are obtained,and the wave configurations in the corner are determined.Numerical validations are conducted by solving the inviscid Euler equations in 3D with a Non-oscillatory and Non-free-parameters Dissipative（NND）finite difference scheme.Good agreements between the theoretical and numerical results are obtained.Additionally,the effects of the wedge angle and sweep angle on wave configurations and flow field are considered numerically and theoretically.The influences of wedge angle are significant,whereas the effects of sweep angle on wave configurations are negligible.This paper provides useful information for the design and thermal protection of aircraft in supersonic and hypersonic flows.展开更多
We are concerned with the stability of steady multi-wave configurations for the full Euler equations of compressible fluid flow. In this paper, we focus on the stability of steady four-wave configurations that are the...We are concerned with the stability of steady multi-wave configurations for the full Euler equations of compressible fluid flow. In this paper, we focus on the stability of steady four-wave configurations that are the solutions of the Riemann problem in the flow direction, consisting of two shocks, one vortex sheet, and one entropy wave, which is one of the core multi-wave configurations for the two-dimensional Euler equations. It is proved that such steady four-wave configurations in supersonic flow are stable in structure globally, even under the BV perturbation of the incoming flow in the flow direction. In order to achieve this, we first formulate the problem as the Cauchy problem （initial value problem） in the flow direction, and then develop a modified Glimm difference scheme and identify a Glimm-type functional to obtain the required BV estimates by tracing the interactions not only between the strong shocks and weak waves, but also between the strong vortex sheet/entropy wave and weak waves. The key feature of the Euler equations is that the reflection coefficient is always less than 1, when a weak wave of different family interacts with the strong vortex sheet/entropy wave or the shock wave, which is crucial to guarantee that the Glimm functional is decreasing. Then these estimates are employed to establish the convergence of the approximate solutions to a global entropy solution, close to the background solution of steady four-wave configuration.展开更多
基金Supported by the National Natural Science Foundation of China under Grant No 11447148
文摘We give a detailed examination of potential energy curves of the singlet and triplet states of CFC1 correlated with the lowest three dissociation limits. The calculations are carried out at the internally contracted multi- reference configuration interaction/cc-pV（T＋d）Z level with the other two geometric parameters fixed at the state equilibrium conformation. The vertical transition energy, the oscillator strength, the main configuration and the electron transition are also investigated at the same level.
基金the National Natural Sci-ence Foundation of China under Grant No.10674114.
文摘Nine low-lying electronic states of the AsP molecule, including ∑＋, ∏, and A symmetries with singlet, triplet, and quintet spin multiplicities, are studied using multi-reference configuration interaction method. The potential energy curves and the spectroscopic constants of these nine states are determined, and compared with the experimental observed data as well as other theoretical works available at present. Three quintet states are reported for the first time. Furthermore, the analytical potential energy functions of these states are fitted using Murrell-Sorbie function and least sauare fitting method.
基金Project supported by the National Magnetic Confinement Fusion Science Program of China (Grant No. 2010GB104003)the Fundamental Research Funds for the Central Universities,China (Grant No. 450060481375)
文摘The potential energy curves for neutrals and multiply charged ions of carbon monosulfide are computed with highly correlated multi-reference configuration interaction wavefunctions.The correlations of inner-shell electrons with the scalar relativistic effects are included in the present computations.The spectroscopic constants,dissociation energies,ionization energies for ground and low-lying excited states together with corresponding electronic configurations of ions are obtained,and a good agreement between the present work and existing experiments is found.No theoretical evidence is found for the adiabatically stable CSq＋（q〉2） ions according to the present ab initio calculations.The calculated values for 1st-6th ionization energies are 11.25,32.66,64.82,106.25,159.75,and 224.64 eV,respectively.The kinetic energy release data of fragments are provided by the present work for further experimental comparisons.
文摘The Hartree-Fock equation is non-linear and has, in principle, multiple solutions. The ωth HF extreme and its associated virtual spin-orbitals furnish an orthogonal base Bω of the full configuration interaction space. Although all Bω bases generate the same CI space, the corresponding configurations of each Bω base have distinct quantum-mechanical information contents. In previous works, we have introduced a multi-reference configuration interaction method, based on the multiple extremes of the Hartree-Fock problem. This method was applied to calculate the permanent electrical dipole and quadrupole moments of some small molecules using minimal and double, triple and polarized double-zeta bases. In all cases were possible, using a reduced number of configurations, to obtain dipole and quadrupole moments in close agreement with the experimental values and energies without compromising the energy of the state function. These results show the positive effect of the use of the multi-reference Hartree-Fock bases that allowed a better extraction of quantum mechanical information from the several Bω bases. But to extend these ideas for larger systems and atomic bases, it is necessary to develop criteria to build the multireference Hartree-Fock bases. In this project, we are beginning a study of the non-uniform distribution of quantum-mechanical information content of the Bω bases, searching identify the factors that allowed obtain the good results cited
基金supported by the National Natural Science Foundation of China(No.11972190).
文摘Rotor-to-rotor interaction among neighboring rotors of a multirotor has great significance for aerodynamically efficient multirotor design. Current research is conducted to analyze aerodynamic performance of different octocopter configurations amid hover and forward flight. Conventional and coaxial configurations are studied and a hybrid configuration is also proposed to rectify the disadvantages associated with the earlier two. Comparison is carried out for the aforementioned configurations along with comparison of coaxial and hybrid octocopters with bigger diameter rotors in the same confined space for high thrust requirement missions. Vertical spacing of coaxial configuration is also studied. Virtual Blade Method (VBM) is considered herein due to its great computational efficiency. The results show that there are 11.89% and 14.22% loss in thrust for coaxial octocopter compared to conventional and hybrid configurations with normal size rotors and 15.61% loss compared to hybrid configuration with bigger rotors in hover, whereas coaxial square configuration performs the worst in forward flight with a lift loss of 9.1%, 14.77% and 18.8% compared to coaxial diamond, conventional and hybrid configurations with normal size rotors and 9.96% and 17.82% loss compared to coaxial diamond and hybrid configurations with bigger rotors. Combined FM shows that hybrid configuration outperforms other octocopter configurations in overall aerodynamic performance.
基金supported by the National Key R&D Program of China(Nos.2024YFA1610900,2023YFA1606401,and 2023YFA1606403)the National Natural Science Foundation of China(Nos.12335007,12035001 and 12205340)。
文摘The full configuration interaction quantum Monte Carlo(FCIQMC)method,originally developed in quantum chemistry,has also been successful for both molecular and condensed matter systems.Another natural extension of this methodology is its application to nuclear structure calculations.We developed an FCIQMC approach to study nuclear systems.To validate this method,we applied FCIQMC to a small model space,where the standard shell model remains computationally feasible.Specifically,we performed calculations for?ωisotopes using pf-shell GXPF1A interaction and compared the results with those obtained from the standard shell model calculations.To further demonstrate the capabilities of the FCIQMC,we investigated its performance in systems exhibiting strong correlations,where conventional nuclear structure models are less effective.Using an artificially constructed strongly correlated system with a modified GXPF1A interaction,our calculations revealed that FCIQMC delivered superior results compared to many existing methods.Finally,we applied FCIQMC to Fe isotopes in the sdpf-shell model space,showing its potential to perform accurate calculations in large model spaces that are inaccessible to the shell model because of the limitations of current computational resources.
基金Project supported by the National Natural Science Foundation of China （Grant No 10347126）. Acknowledgements Xiong Zhuang acknowledges the Greek State Scholarship Foundation （I.K.Y.） and the National Hellenic Research Foundation Scholarship that partially supported this work.
文摘An analytic configuration interaction method based on variationally optimized internally orthogonalized modified Laguerre orbitals is presented. We have developed the corresponding computer code. For application, we study the 1s2s ^1S isoelectronic sequence from helium to neon, and compare with other methods. By taking into account the Eekart upper-bound theorem, we obtained more accurate and more intuitively understandable results than Hartree-Fock and multi-configuration Hartree-Fock reported results.
基金co-supported by the National Key Research and Development Plan of China(No.2019YFA0405204)the National Natural Science Foundation of China(Nos.12172365,12072353 and 12132017)。
文摘The interactions of oblique/bow shock waves are the key flow phenomena restricting the design and aerothermodynamic performance of high-speed vehicles.Type Ⅲ and Type Ⅳ Shock/Shock Interactions(SSIs)have been extensively investigated,as such interactions can induce abnormal aerodynamic heating problems in hypersonic flows of vehicles.The transition process between these two distinct types of shock/shock interactions remains unclear.In the present study,a subclass of shock/shock interaction configuration is revealed and defined as Type Ⅲa.Type Ⅲa interaction can induce much more severe aerodynamic heating than a Type Ⅳ interaction which was ever reported to be the most serious in literature.The intense aerodynamic heating observed in this configuration highlights a new design point for the thermal protection system of hypersonic vehicles.A secondary Mach interaction between shock waves in the supersonic flow path of a Type Ⅲ configuration is demonstrated to be the primary mechanism for such a subclass of shock/shock interaction configuration.
基金Project supported by the national Natural Science Foundation of China （Grant No 10674114）.
文摘The potential energy curves （PECs） of the ground state （^3∏） and three low-lying excited states （^1∑, ^3∑,^1∏） of CdSe dimer have been studied by employing quasirelativistic effective core potentials on the basis of the complete active space self-consistent field method followed by multireference configuration interaction calculation. The four PECs are fitted to analytical potential energy functions using the Murrel-Sorbie potential function. Based on the PECs, the vibrational levels of the four states are determined by solving the Schrodinger equation of nuclear motion, and corresponding spectroscopic constants are accurately calculated. The equilibrium positions as well as the spectroscopic constants and the vibrational levels are reported. By our analysis, the ^3∏ state, of which the dissociation asymptote is Cd（^1S） ＋ Se（^3p）, is identified as a ground state of CdSe dimer, and the corresponding dissociation energy is estimated to be 0.39eV. However, the first excited state is only 1132.49cm^-1 above the ground state and the ^3∑ state is the highest in the four calculated states.
文摘With contributions from Breit interaction, quantum electrodynarnics （QED） corrections and nuclear mass corrections to the initial and final levels are taken into account. The transition energies, transition probabilities, and absorption oscillator strengths of Kα x-ray from Mn XVII to Mn XXIV have been calculated by using relativistic configuration interaction （RCI） and multi-configuration Dirac Fock （MCDF） method in the active interaction approach. Compared with the only available experimental transition data on He-like and Li-like manganese, the present results are in good agreement with them, and the rest of transition data of the present results are new ones. These wide range data can provide useful parameters for the study of the manganese plasma.
基金Project supported by the National Key Research and Development Program of China(Grant No.2017YFA0402300)the Science Challenge Project(Grant No.TZ2016005)+4 种基金the China Postdoctoral Science Foundation(Grant No.2018M631404)the National Natural Science Foundation of China(Grant No.11404180)the University Nursing Program for Yong Scholars with Creative Talents in Heilongjiang Province,China(Grant No.UNPYSCT-2015095)the Natural Science Research Project of Education Department of Anhui Province,China(Grant No.KJ2018A0342)the Key Program of Excellent Youth Talent Project of Fuyang Normal University,China(Grant No.rcxm201801)
文摘SiO^+ and SiO, which play vital roles in astrophysics and astrochemistry, have long attracted considerable attention.However, accurate information about excited states of SiO^+ is still limited. In this work, the structures of 14 Λ–S states and 30? states of SiO^+ are computed with explicitly correlated configuration interaction method. On the basis of the calculated potential energy curves of those Λ–S states and ? states, the spectroscopic constants of bound states are evaluated, which are in good agreement with the latest experimental results. The predissociation mechanism of B^2Σ^+ state is illuminated with the aid of spin–orbit coupling matrix elements. On the basis of the calculated potential energy curves and transition dipole moments, the radiative lifetime for each of low-lying vibrational states B^2Σ^+and A^2Π is estimated. The laser cooling scheme of SiO^+ is proposed by employing B^2Σ^+–X^2Σ^+ transition. Finally, the vertical ionization energy values from SiO(X^1Σ^+) to ionic states: SiO^+ , X^2Σ^+, B^2Σ^+, and A^2Π are calculated, which agree well with experimental measurements.
基金supported by the National Natural Science Foundation of China(No.21473008 and No.21873011)
文摘Iterative multireference configuration interaction (IMRCI) is proposed. It is exploited to compute the electronic energies of H2O and CH2(singlet and triplet states) at equilibrium and non-equilibrium geometries. The potential energy curves of H2O, CH2(singlet and triplet states) and N2 have also been calculated with IMRCI as well as the M?ller Plesset perturbation theory (MP2, MP3, and MP4), the coupled cluster method with single and double substitutions (CCSD), and CCSD with perturbative triples correction (CCSD(T)).These calculations demonstrate that IMRCI results are independent of the initial guess of configuration functions in the reference space and converge quickly to the results of the full configuration interaction. The IMRCI errors relative to the full configuration interaction results are at the order of magnitude of 10-5 hartree within just 2-4 iterations. Further,IMRCI provides an efficient way to find on the potential energy surface the leading electron configurations which, as correct reference states, will be very helpful for the single-reference and multireference theoretical models to obtain accurate results.
文摘The geometries of mixed neutral and cationic BLik(k=1-7)clusters have ben determined with energy gradient method.The correlation energy is considered with the single-double configuration interaction(CISD).The boron atom B takes the central position in the most stable geometries of all clusters studied except in the neutral BLi3 cluster.The binding energies per atom and the second differences in energies are discussed.
基金Supported by the 2014 Postdoctoral Sustentation Fund of Qingdao under Grant No 01020120517the Natural Science Foundation of Shandong Province under Grant No ZR2014AP001+1 种基金the National Natural Science Foundation of China under Grant No11447226the Scientific Research Foundation of Shandong University of Science and Technology for Recruited Talents under Grant No 2015RCJJ015
文摘We investigate the geometries and energies of seven electronic states X-1A1, A1B1, a-3B1, B-1A2,b-3A2, C1B2 and c-3B2 of CF2 carbene using internally contracted multireference configuration interaction methods including Davidson correction （icMRCIq-Q） with different basis sets aug-cc-pVXZ （X=T, Q, 5）. For the first time, the potential energy curves of electronic states of CF2 related icMRCI＋Q/aug-cc-pVTZ level. The ab initio results will and dynamics of electronic states of CF2 radical. to the lowest dissociation limit are calculated at the further increase our understanding of the structures
基金Supported by the Natural Science Foundation for Colleges and Universities of Jiangsu Province under Grant No 16KJB140008the National Natural Science Foundation of China under Grant Nos 11447204 and 11647164+1 种基金the Natural Science Foundation of Jiangsu Province under Grant No BK20151079the Scientific Research Foundation of Nanjing Xiaozhuang University under Grant No 2015NXY34
文摘To validate the ability of full configuration interaction quantum Monte Carlo （FCIQMC） for studying the 2D Hubbard model near half-filling regime, the ground state energies of a 4×44×4 square lattice system with various interaction strengths are calculated. It is found that the calculated results are in good agreement with those obtained by exact diagonalization （i.e., the exact values for a given basis set） when the population of psi particles （psips） is higher than the critical population required to correctly sample the ground state wave function. In addition, the variations of the average computational time per 20 Monte Carlo cycles with the coupling strength and the number of processors are also analyzed. The calculated results show that the computational efficiency of an FCIQMC calculation is mainly affected by the total population of psips and the communication between processors. These results can provide useful references for understanding the FCIQMC algorithm, studying the ground state properties of the 2D Hubbard model for the larger system size by the FCIQMC method and using a computational budget as effectively as possible.
文摘To compute transonic flows over a complex 3D aircraft configuration, a viscous/inviscid interaction method is developed by coupling an integral boundary-layer solver with an Eluer solver in a ＂semi-inverse＂ manner. For the turbulent boundary-layer, an integral method using Green＇s lag equation is coupled with the outer inviscid flow. A blowing velocity approach is used to simulate the displacement effects of the boundary layer. To predict the aerodynamic drag, it is developed a numerical technique called far-field method that is based on the momentum theorem, in which the total drag is divided into three component drags, i.e. viscous, induced and wave-formed. Consequently, it can provide more physical insight into the drag sources than the often-used surface integral technique. The drag decomposition can be achieved with help of the second law of thermodynamics, which implies that entropy increases and total pressure decreases only across shock wave along a streamline of an inviscid non-isentropic flow. This method has been applied to the DLR-F4 wing/body configuration showing results in good agreement with the wind tunnel data.
基金2023 Campus Scientific Research Fund of Chongqing Institute of Engineering(Project number:2023xsky03)2023 Education and Teaching Reform Research Project of Chongqing Institute of Engineering(Project number:JY2023214)2023 First-class Curriculum Construction Project of Chongqing Institute of Engineering(Project number:KC20230103)。
文摘This study aims to explore the application of digital technology in landscape design,focusing on the research of virtual reality visualization and interactive design in the process of plant configuration.Through an in-depth analysis of digital technology,the study outlines its important role in landscape design,especially in the application of plant configuration.The current application status of virtual reality technology in landscape design is discussed,as well as how interactive design can enhance user experience and participation.Furthermore,the achievements and challenges of digital technology in landscape design are summarized.Finally,it proposes future research directions and suggestions,aiming to provide new ideas and methods for practice and research in the field of landscape design and promote the further application and development of digital technology in landscape design.
基金supported by the National Natural Science Foundation of China(No.11702332)
文摘This paper presents a detailed investigation of unsteady supersonic flows around a typical two-body configuration, which consists of a capsule and a canopy. The cases with different trailing distances between the capsule and canopy are simulated. The objective of this study is to examine the detailed effects of trailing distance on the flow fields and analyze the flow physics of the different flow modes around the parachute-like two-body model. The computational results show unsteady pulsating flow fields in the small trailing distance cases and are in reasonable agree- ment with the experimental data. As the trailing distance increases, this unsteady flow mode takes different forms along with the wake/shock and shock/shock interactions, and then gradually fades away and transits to oscillate mode, which is very different from the former. As the trailing distance keeps increasing, only the capsule wake/canopy shock interaction is present in the flow field around the two-body model, which reveals that the unsteady capsule shock/canopy shock interaction is a key mechanism for the pulsation mode.
基金supported by the Fundamental Research Funds for the Central Universities of China (No. 31020170QD087)
文摘This paper examines the Shock/Shock Interactions（SSI）between the body and wing of aircraft in supersonic flows.The body is simplified to a flat wedge and the wing is assumed to be a sharp wing.The theoretical spatial dimension reduction method,which transforms the 3D problem into a 2D one,is used to analyze the SSI between the body and wing.The temperature and pressure behind the Mach stem induced by the wing and body are obtained,and the wave configurations in the corner are determined.Numerical validations are conducted by solving the inviscid Euler equations in 3D with a Non-oscillatory and Non-free-parameters Dissipative（NND）finite difference scheme.Good agreements between the theoretical and numerical results are obtained.Additionally,the effects of the wedge angle and sweep angle on wave configurations and flow field are considered numerically and theoretically.The influences of wedge angle are significant,whereas the effects of sweep angle on wave configurations are negligible.This paper provides useful information for the design and thermal protection of aircraft in supersonic and hypersonic flows.
基金supported in part by the UK Engineering and Physical Sciences Research Council Award EP/E035027/1 and EP/L015811/1
文摘We are concerned with the stability of steady multi-wave configurations for the full Euler equations of compressible fluid flow. In this paper, we focus on the stability of steady four-wave configurations that are the solutions of the Riemann problem in the flow direction, consisting of two shocks, one vortex sheet, and one entropy wave, which is one of the core multi-wave configurations for the two-dimensional Euler equations. It is proved that such steady four-wave configurations in supersonic flow are stable in structure globally, even under the BV perturbation of the incoming flow in the flow direction. In order to achieve this, we first formulate the problem as the Cauchy problem （initial value problem） in the flow direction, and then develop a modified Glimm difference scheme and identify a Glimm-type functional to obtain the required BV estimates by tracing the interactions not only between the strong shocks and weak waves, but also between the strong vortex sheet/entropy wave and weak waves. The key feature of the Euler equations is that the reflection coefficient is always less than 1, when a weak wave of different family interacts with the strong vortex sheet/entropy wave or the shock wave, which is crucial to guarantee that the Glimm functional is decreasing. Then these estimates are employed to establish the convergence of the approximate solutions to a global entropy solution, close to the background solution of steady four-wave configuration.
