The harmonic oscillator with time? dependent frequency and driving is studied by means of a new, simple method. By means of simple transformations of variables, the time dependent Schrdinger equation is first tr...The harmonic oscillator with time? dependent frequency and driving is studied by means of a new, simple method. By means of simple transformations of variables, the time dependent Schrdinger equation is first transformed into the time independent one. And then exact wave function is found in terms of solutions of the classical equation of motion of the oscillator.展开更多
We report theoretical studies on the plasmon resonances in linear Au atomic chains by using ab initio time- dependent density functional theory. The dipole responses are investigated each as a function of chain length...We report theoretical studies on the plasmon resonances in linear Au atomic chains by using ab initio time- dependent density functional theory. The dipole responses are investigated each as a function of chain length. They converge into a single resonance in the longitudinal mode but split into two transverse modes. As the chain length increases, the longitudinal plasmon mode is redshifted in energy while the transverse modes shift in the opposite direction （blueshifts）. In addition, the energy gap between the two transverse modes reduces with chain length increasing. We find that there are unique characteristics, different from those of other metallic chains. These characteristics are crucial to atomic-scale engineering of single-molecule sensing, optical spectroscopy, and so on.展开更多
Chiroptical properties including electronic circular dichroism（ECD） and optical rotatory dispersion（ORD） of artemisinin and artemether have been fully studied using quantum-chemical calculation based on time-depen...Chiroptical properties including electronic circular dichroism（ECD） and optical rotatory dispersion（ORD） of artemisinin and artemether have been fully studied using quantum-chemical calculation based on time-dependent density functional theory.Both theoretical ECD and ORD of these two compounds were in good match with the experimental data.ECD spectrum of artemether could be totally attributed to the peroxide group,and that of artemisinin was an overlay of contribution from δ-lactone and peroxide moieties,which leading to a positive maximum at 260 nm.Our results showed that peroxide group could produce a broad ECD band in the far-UV region originated from electron transitions of HOMO →LUMO,HOMO-1 →LUMO and HOMO-2 →LUMO in the case of artemether.This work provided a theoretical interpretation of the ECD behavior of peroxide bond.展开更多
Normal mode extraction has attracted extensive attention over the past few decades due to its practical value in enhancing the performance of underwater acoustic signal processing.Singular value decomposition(SVD)is a...Normal mode extraction has attracted extensive attention over the past few decades due to its practical value in enhancing the performance of underwater acoustic signal processing.Singular value decomposition(SVD)is an effective method to extract modal depth functions using vertical line arrays(VLA),particularly in scenarios when no prior environment information is available.However,the SVD method requires rigorous orthogonality conditions,and its performance severely degenerates in the presence of mode degeneracy.Consequently,the SVD approach is often not feasible in practical scenarios.This paper proposes a full rank decomposition(FRD)method to address these issues.Compared to the SVD method,the FRD method has three distinct advantages:1)the conditions that the FRD method requires are much easier to be fulfilled in practical scenarios;2)both modal depth functions and wavenumbers can be simultaneously extracted via the FRD method;3)the FRD method is not affected by the phenomenon of mode degeneracy.Numerical simulations are conducted in two types of waveguides to verify the FRD method.The impacts of environment configurations and noise levels on the precision of the extracted modal depth functions and wavenumbers are also investigated through simulation.展开更多
By using first-principles simulations based on time-dependent density functional theory, the chemical reaction of an HCl molecule encapsulated in C60 induced by femtosecond laser pulses is observed. The H atom starts ...By using first-principles simulations based on time-dependent density functional theory, the chemical reaction of an HCl molecule encapsulated in C60 induced by femtosecond laser pulses is observed. The H atom starts to leave the Cl atom and is reflected by the C60 wall. The coherent nuclear dynamic behaviors of bond breakage and recombination of the HCl molecule occurring in both polarized parallel and perpendicular to the H-Cl bond axis are investigated. The radial oscillation is also found in the two polarization directions of the laser pulse. The relaxation time of the H-Cl bond lengths in transverse polarization is slow in comparison with that in longitudinal polarization. Those results are important for studying the dynamics of the chemical bond at an atomic level.展开更多
Time-dependent density functional theory(TDDFT)method is used to investigate the details of the excited state intramolecular proton transfer(ESIPT)process and the mechanism for temperature effect on the Enol^(*)/Keto^...Time-dependent density functional theory(TDDFT)method is used to investigate the details of the excited state intramolecular proton transfer(ESIPT)process and the mechanism for temperature effect on the Enol^(*)/Keto^(*)emission ratio for the Me_(2)N-substited flavonoid(MNF)compound.The geometric structures of the S_(0) and S_(1) states are denoted as the Enol,Enol^(*),and Keto*.In addition,the absorption and fluorescence peaks are also calculated.It is noted that the calculated large Stokes shift is in good agreement with the experimental result.Furthermore,our results confirm that the ESIPT process happens upon photoexcitation,which is distinctly monitored by the formation and disappearance of the characteristic peaks of infrared(IR)spectra involved in the proton transfer and in the potential energy curves.Besides,the calculations of highest occupied molecular orbital(HOMO)and lowest unoccupied molecular orbital(LUMO)reveal that the electronegativity change of proton acceptor due to the intramolecular charge redistribution in the S_(1) state induces the ESIPT.Moreover,the thermodynamic calculation for the MNF shows that the Enol^(*)/Keto^(*)emission ratio decreasing with temperature increasing arises from the barrier lowering of ESIPT.展开更多
Electronic properties, such as HOMO and LUMO energies, band gaps, ionization potential （IP） and electron affinity （EA） of 2,7- and 3,6-1inked carbazole trimers, two conjugated oligomcrs with different linkages of ...Electronic properties, such as HOMO and LUMO energies, band gaps, ionization potential （IP） and electron affinity （EA） of 2,7- and 3,6-1inked carbazole trimers, two conjugated oligomcrs with different linkages of carbazole, were studicd by the density functional theory with Becke-Lee-Young-Parr composite exchange correlation functional （B3LYP）. The absorption spectra of these compounds were also investigated by time-dependent density functional theory （TD-DFT） with 6-3 IG＊ basis set. The calculated results indicated that the HOMO and LUMO of the 2,7- and 3,6-1inked carbazole trimers are both slightly destabilized on going from methyl substitution to sec-butyl substitution. Both IP and EA exhibit their good hole-transporting but poor electronaccepting ability. The presence of alkyl groups on the nitrogen atoms does not affect the intra-chain electronic delocalization along the molecular frame. Thus no significant effect on the band gap and absorption spectra of compounds has been found.展开更多
In most of real operational conditions only response data are measurable while the actual excitations are unknown, so modal parameter must be extracted only from responses. This paper gives a theoretical formulation f...In most of real operational conditions only response data are measurable while the actual excitations are unknown, so modal parameter must be extracted only from responses. This paper gives a theoretical formulation for the cross-correlation functions and cross-power spectra between the outputs under the assumption of white-noise excitation. It widens the field of modal analysis under ambient excitation because many classical methods by impulse response functions or frequency response functions can be used easily for modal analysis under unknown excitation. The Polyreference Complex Exponential method and Eigensystem Realization Algorithm using cross-correlation functions in time domain and Orthogonal Polynomial method using cross-power spectra in frequency domain are applied to a steel frame to extract modal parameters under operational conditions. The modal properties of the steel frame from these three methods are compared with those from frequency response functions analysis. The results show that the modal analysis method using cross-correlation functions or cross-power spectra presented in this paper can extract modal parameters efficiently under unknown excitation.展开更多
The evolution of solitons in Bose-Einstein condensates （BECs） with time-dependent atomic scattering length in an expulsive parabolic potential is studied. Based on the extended hyperbolic function method, we success...The evolution of solitons in Bose-Einstein condensates （BECs） with time-dependent atomic scattering length in an expulsive parabolic potential is studied. Based on the extended hyperbolic function method, we successfully obtain the bright and dark soliton solutions. In addition, some new soliton solutions in this model are found. The results in this paper include some in the literature （Phys. Rev. Lett. 94（2005）050402 and Chin. Phys. Lett. 22（2005） 1855）.展开更多
This paper presents a two-phase genetic algorithm (TPGA) based on the multi- parent genetic algorithm (MPGA). Through analysis we find MPGA will lead the population' s evol vement to diversity or convergence accor...This paper presents a two-phase genetic algorithm (TPGA) based on the multi- parent genetic algorithm (MPGA). Through analysis we find MPGA will lead the population' s evol vement to diversity or convergence according to the population size and the crossover size, so we make it run in different forms during the global and local optimization phases and then forms TPGA. The experiment results show that TPGA is very efficient for the optimization of low-dimension multi-modal functions, usually we can obtain all the global optimal solutions.展开更多
In this paper, a new algorithm for solving multi-modal function optimization problems-two-level subspace evolutionary algorithm is proposed. In the first level, the improved GT algorithm is used to do global recombina...In this paper, a new algorithm for solving multi-modal function optimization problems-two-level subspace evolutionary algorithm is proposed. In the first level, the improved GT algorithm is used to do global recombination search so that the whole population can be separated into several niches according to the position of solutions; then, in the second level, the niche evolutionary strategy is used for local search in the subspaces gotten in the first level till solutions of the problem are found. The new algorithm has been tested on some hard problems and some good results are obtained.展开更多
It is important to determine the safety lifetime of Multi-mode Time-Dependent Structural System(MTDSS). However, there is still a lack of corresponding analysis methods.Therefore, this paper establishes MTDSS safety l...It is important to determine the safety lifetime of Multi-mode Time-Dependent Structural System(MTDSS). However, there is still a lack of corresponding analysis methods.Therefore, this paper establishes MTDSS safety lifetime model firstly, and then proposes a Kriging surrogate model based method to estimate safety lifetime. The first step of proposed method is to construct the Kriging model of MTDSS performance function by using extremum learning function. By identifying possible extremum mode of MTDSS, the performance function of MTDSS can be equivalently transformed into the one of Single-mode Time-Dependent Structure(STDS).The second step is to use the Advanced First Failure Instant Learning Function(AFFILF) to train the Kriging model constructed in the first step, so that the convergent Kriging model can identify the possible First Failure Instant(FFI) of STDS. Then safety lifetime can be searched quickly by dichotomy search. By using AFFILF, the minimum instant that the state is not accurately identified by the current Kriging model is selected as the training point, which avoids the unnecessary calculation which may be introduced into the existing First Failure Instant Learning Function(FFILF).In addition, the Candidate Sample Pool(CSP) reduction strategy is also adopted. By adaptively deleting the random candidate sample points whose FFI have been accurately identified by the current Kriging model, the training efficiency is further improved. Three cases show that the proposed method is accurate and efficient.展开更多
In this paper, the time-dependent invariant of the Dirac equation with time-dependent linear potential has been constructed in non-commutative phase space. The corresponding analytical solution of the Dirac equation i...In this paper, the time-dependent invariant of the Dirac equation with time-dependent linear potential has been constructed in non-commutative phase space. The corresponding analytical solution of the Dirac equation is presented by Lewis-Riesenfield invariant method.展开更多
This paper aims at examing how modality values are realized in native and non-native English news reporting and comparing the values they each take.By analyzing,the writer hopes to contribute to the awareness of forei...This paper aims at examing how modality values are realized in native and non-native English news reporting and comparing the values they each take.By analyzing,the writer hopes to contribute to the awareness of foreign language learners in terms of the importance of modality values in news analysis and make readers benefit from their reading,writing.展开更多
Modality is used to express subjective judgment as well as the speaker’s opinions and attitudes.This paper aims to analyze the reporters’orientation reflected by linguistic modal expressions in English news reports ...Modality is used to express subjective judgment as well as the speaker’s opinions and attitudes.This paper aims to analyze the reporters’orientation reflected by linguistic modal expressions in English news reports from the perspective of Systemic-Functional Grammar,especially from the perspective of type,value,orientation and polarity.展开更多
Based on the framework of Halliday's theory of interpersonal function, this study intends to analyze the dialogues in the film The King's Speech from the three aspects of mood type, modal operator and vocative...Based on the framework of Halliday's theory of interpersonal function, this study intends to analyze the dialogues in the film The King's Speech from the three aspects of mood type, modal operator and vocative address by adopting both quantitative and qualitative methods. The significances of successful realizations of interpersonal function to the role characterization, plot development and thematic construction in the film are also demonstrated, thus deepening the understanding and appreciation of the film.展开更多
基金National Natural Science Foundation (K19972 0 11)
文摘The harmonic oscillator with time? dependent frequency and driving is studied by means of a new, simple method. By means of simple transformations of variables, the time dependent Schrdinger equation is first transformed into the time independent one. And then exact wave function is found in terms of solutions of the classical equation of motion of the oscillator.
基金Project supported by the National Natural Science Foundation of China (Grant Nos.11074176 and 10976019)the Research Fund for the Doctoral Program of Higher Education of China (Grant No.20100181110080)
文摘We report theoretical studies on the plasmon resonances in linear Au atomic chains by using ab initio time- dependent density functional theory. The dipole responses are investigated each as a function of chain length. They converge into a single resonance in the longitudinal mode but split into two transverse modes. As the chain length increases, the longitudinal plasmon mode is redshifted in energy while the transverse modes shift in the opposite direction （blueshifts）. In addition, the energy gap between the two transverse modes reduces with chain length increasing. We find that there are unique characteristics, different from those of other metallic chains. These characteristics are crucial to atomic-scale engineering of single-molecule sensing, optical spectroscopy, and so on.
基金supported by the Fundamental Research Funds for the Central Institutes of China(No.2012ZD03)
文摘Chiroptical properties including electronic circular dichroism（ECD） and optical rotatory dispersion（ORD） of artemisinin and artemether have been fully studied using quantum-chemical calculation based on time-dependent density functional theory.Both theoretical ECD and ORD of these two compounds were in good match with the experimental data.ECD spectrum of artemether could be totally attributed to the peroxide group,and that of artemisinin was an overlay of contribution from δ-lactone and peroxide moieties,which leading to a positive maximum at 260 nm.Our results showed that peroxide group could produce a broad ECD band in the far-UV region originated from electron transitions of HOMO →LUMO,HOMO-1 →LUMO and HOMO-2 →LUMO in the case of artemether.This work provided a theoretical interpretation of the ECD behavior of peroxide bond.
基金supported by the National Natural Science Foundation of China(Nos.12304504,12304506 and U22 A2012)the Youth Innovation Promotion Association,Chinese Academy of Sciences(No.2021023)+1 种基金the Strategy Priority Research Program(Category B)of Chinese Academy of Sciences(Nos.XDB0700100 and XDB0700000)the Natural Science Foundation of Tianjin(No.22JCYBJC00070).
文摘Normal mode extraction has attracted extensive attention over the past few decades due to its practical value in enhancing the performance of underwater acoustic signal processing.Singular value decomposition(SVD)is an effective method to extract modal depth functions using vertical line arrays(VLA),particularly in scenarios when no prior environment information is available.However,the SVD method requires rigorous orthogonality conditions,and its performance severely degenerates in the presence of mode degeneracy.Consequently,the SVD approach is often not feasible in practical scenarios.This paper proposes a full rank decomposition(FRD)method to address these issues.Compared to the SVD method,the FRD method has three distinct advantages:1)the conditions that the FRD method requires are much easier to be fulfilled in practical scenarios;2)both modal depth functions and wavenumbers can be simultaneously extracted via the FRD method;3)the FRD method is not affected by the phenomenon of mode degeneracy.Numerical simulations are conducted in two types of waveguides to verify the FRD method.The impacts of environment configurations and noise levels on the precision of the extracted modal depth functions and wavenumbers are also investigated through simulation.
基金Project supported by the National Natural Science Foundation of China （Grant Nos. 11074176 and 10976019） and the Doctoral Program of Higher Education of China （Grant No. 20100181110080）.
文摘By using first-principles simulations based on time-dependent density functional theory, the chemical reaction of an HCl molecule encapsulated in C60 induced by femtosecond laser pulses is observed. The H atom starts to leave the Cl atom and is reflected by the C60 wall. The coherent nuclear dynamic behaviors of bond breakage and recombination of the HCl molecule occurring in both polarized parallel and perpendicular to the H-Cl bond axis are investigated. The radial oscillation is also found in the two polarization directions of the laser pulse. The relaxation time of the H-Cl bond lengths in transverse polarization is slow in comparison with that in longitudinal polarization. Those results are important for studying the dynamics of the chemical bond at an atomic level.
基金Project supported by the National Basic Research Program of China(Grant No.2013CB922204)the National Natural Science Foundation of China(Grant Nos.11574115 and 11704146)the Natural Science Foundation of Jilin Province,China(Grant No.20150101063JC)
文摘Time-dependent density functional theory(TDDFT)method is used to investigate the details of the excited state intramolecular proton transfer(ESIPT)process and the mechanism for temperature effect on the Enol^(*)/Keto^(*)emission ratio for the Me_(2)N-substited flavonoid(MNF)compound.The geometric structures of the S_(0) and S_(1) states are denoted as the Enol,Enol^(*),and Keto*.In addition,the absorption and fluorescence peaks are also calculated.It is noted that the calculated large Stokes shift is in good agreement with the experimental result.Furthermore,our results confirm that the ESIPT process happens upon photoexcitation,which is distinctly monitored by the formation and disappearance of the characteristic peaks of infrared(IR)spectra involved in the proton transfer and in the potential energy curves.Besides,the calculations of highest occupied molecular orbital(HOMO)and lowest unoccupied molecular orbital(LUMO)reveal that the electronegativity change of proton acceptor due to the intramolecular charge redistribution in the S_(1) state induces the ESIPT.Moreover,the thermodynamic calculation for the MNF shows that the Enol^(*)/Keto^(*)emission ratio decreasing with temperature increasing arises from the barrier lowering of ESIPT.
基金The project was supported by the Scientific Research Fund of Hunan Provincial Education Department (No. 05A002)the Prominent Mid-youth Science and Technology Foundation of Hunan Province (No. 04JJ1010)
文摘Electronic properties, such as HOMO and LUMO energies, band gaps, ionization potential （IP） and electron affinity （EA） of 2,7- and 3,6-1inked carbazole trimers, two conjugated oligomcrs with different linkages of carbazole, were studicd by the density functional theory with Becke-Lee-Young-Parr composite exchange correlation functional （B3LYP）. The absorption spectra of these compounds were also investigated by time-dependent density functional theory （TD-DFT） with 6-3 IG＊ basis set. The calculated results indicated that the HOMO and LUMO of the 2,7- and 3,6-1inked carbazole trimers are both slightly destabilized on going from methyl substitution to sec-butyl substitution. Both IP and EA exhibit their good hole-transporting but poor electronaccepting ability. The presence of alkyl groups on the nitrogen atoms does not affect the intra-chain electronic delocalization along the molecular frame. Thus no significant effect on the band gap and absorption spectra of compounds has been found.
基金Item of the 9-th F ive Plan of the Aeronautical Industrial Corporation
文摘In most of real operational conditions only response data are measurable while the actual excitations are unknown, so modal parameter must be extracted only from responses. This paper gives a theoretical formulation for the cross-correlation functions and cross-power spectra between the outputs under the assumption of white-noise excitation. It widens the field of modal analysis under ambient excitation because many classical methods by impulse response functions or frequency response functions can be used easily for modal analysis under unknown excitation. The Polyreference Complex Exponential method and Eigensystem Realization Algorithm using cross-correlation functions in time domain and Orthogonal Polynomial method using cross-power spectra in frequency domain are applied to a steel frame to extract modal parameters under operational conditions. The modal properties of the steel frame from these three methods are compared with those from frequency response functions analysis. The results show that the modal analysis method using cross-correlation functions or cross-power spectra presented in this paper can extract modal parameters efficiently under unknown excitation.
基金Project supported by the National Natural Science Foundation of China （Grant Nos 1057508 and 10302018）, the Natural Science Foundation of Zhejiang Province, China （Grant No Y605056）.
文摘The evolution of solitons in Bose-Einstein condensates （BECs） with time-dependent atomic scattering length in an expulsive parabolic potential is studied. Based on the extended hyperbolic function method, we successfully obtain the bright and dark soliton solutions. In addition, some new soliton solutions in this model are found. The results in this paper include some in the literature （Phys. Rev. Lett. 94（2005）050402 and Chin. Phys. Lett. 22（2005） 1855）.
基金Supported by the National Natural Science Foundation of China (70071042,60073043,60133010)
文摘This paper presents a two-phase genetic algorithm (TPGA) based on the multi- parent genetic algorithm (MPGA). Through analysis we find MPGA will lead the population' s evol vement to diversity or convergence according to the population size and the crossover size, so we make it run in different forms during the global and local optimization phases and then forms TPGA. The experiment results show that TPGA is very efficient for the optimization of low-dimension multi-modal functions, usually we can obtain all the global optimal solutions.
基金Supported by the National Natural Science Foundation of China (70071042,60073043,60133010)
文摘In this paper, a new algorithm for solving multi-modal function optimization problems-two-level subspace evolutionary algorithm is proposed. In the first level, the improved GT algorithm is used to do global recombination search so that the whole population can be separated into several niches according to the position of solutions; then, in the second level, the niche evolutionary strategy is used for local search in the subspaces gotten in the first level till solutions of the problem are found. The new algorithm has been tested on some hard problems and some good results are obtained.
基金supported by the National Natural Science Foundation of China(No.52075442)the National Science and Technology Major Project(2017-Ⅳ-0009-0046)the National Natural Science Foundation of China(No.51975476)。
文摘It is important to determine the safety lifetime of Multi-mode Time-Dependent Structural System(MTDSS). However, there is still a lack of corresponding analysis methods.Therefore, this paper establishes MTDSS safety lifetime model firstly, and then proposes a Kriging surrogate model based method to estimate safety lifetime. The first step of proposed method is to construct the Kriging model of MTDSS performance function by using extremum learning function. By identifying possible extremum mode of MTDSS, the performance function of MTDSS can be equivalently transformed into the one of Single-mode Time-Dependent Structure(STDS).The second step is to use the Advanced First Failure Instant Learning Function(AFFILF) to train the Kriging model constructed in the first step, so that the convergent Kriging model can identify the possible First Failure Instant(FFI) of STDS. Then safety lifetime can be searched quickly by dichotomy search. By using AFFILF, the minimum instant that the state is not accurately identified by the current Kriging model is selected as the training point, which avoids the unnecessary calculation which may be introduced into the existing First Failure Instant Learning Function(FFILF).In addition, the Candidate Sample Pool(CSP) reduction strategy is also adopted. By adaptively deleting the random candidate sample points whose FFI have been accurately identified by the current Kriging model, the training efficiency is further improved. Three cases show that the proposed method is accurate and efficient.
文摘In this paper, the time-dependent invariant of the Dirac equation with time-dependent linear potential has been constructed in non-commutative phase space. The corresponding analytical solution of the Dirac equation is presented by Lewis-Riesenfield invariant method.
文摘This paper aims at examing how modality values are realized in native and non-native English news reporting and comparing the values they each take.By analyzing,the writer hopes to contribute to the awareness of foreign language learners in terms of the importance of modality values in news analysis and make readers benefit from their reading,writing.
文摘Modality is used to express subjective judgment as well as the speaker’s opinions and attitudes.This paper aims to analyze the reporters’orientation reflected by linguistic modal expressions in English news reports from the perspective of Systemic-Functional Grammar,especially from the perspective of type,value,orientation and polarity.
文摘Based on the framework of Halliday's theory of interpersonal function, this study intends to analyze the dialogues in the film The King's Speech from the three aspects of mood type, modal operator and vocative address by adopting both quantitative and qualitative methods. The significances of successful realizations of interpersonal function to the role characterization, plot development and thematic construction in the film are also demonstrated, thus deepening the understanding and appreciation of the film.
