As a type of multiconfiguration mechanism that can operate in an under-actuated state,metamorphic mechanisms were proposed more than two decades ago and attracted significant interest.Studies on structural synthesis o...As a type of multiconfiguration mechanism that can operate in an under-actuated state,metamorphic mechanisms were proposed more than two decades ago and attracted significant interest.Studies on structural synthesis of metamorphic mechanisms tend to focus more on metamorphic techniques and the structural synthesis of source mechanisms for metamorphic mechanisms.By designing different constraint architectures of metamorphic joints,multistructures can be obtained from the same source metamorphic mechanism.To determine the constraint architectures of metamorphic joints and their different assembly combinations,a kinematic status matrix and a corresponding constraint status matrix are constructed based on the metamorphic cyclogram of a source mechanism.According to the equivalent resistance gradient model and the constraint status matrix,an equivalent resistance matrix for the metamorphic joints is proposed.A structural synthesis matrix of the metamorphic mechanism is then obtained from the equivalent resistance matrix by deducing the constraint form vectors of the metamorphic joints.Furthermore,a kinematic diagram synthesis of the source metamorphic mechanism of a planar single-loop metamorphic mechanism is proposed,which is based on only the 14 one-or zero-degrees-of-freedom linkage groups.The entire structural design method of a metamorphic mechanism is based on the structural synthesis matrix and is presented as a systematic process.Finally,the proposed structural design approach is illustrated by two examples to verify its feasibility and practicality.This study provides an effective method for designing a practical multi-mobility and multiconfiguration planar single-loop metamorphic mechanism with a single actuator.展开更多
An efficient and accurate method for computing the equilibriurn reduced density matrix is presented for treating open quantum systems characterized by the systern-bath model. The method employs the rnultilayer nmltico...An efficient and accurate method for computing the equilibriurn reduced density matrix is presented for treating open quantum systems characterized by the systern-bath model. The method employs the rnultilayer nmlticonfiguration tirne-dependent Hartree theory for imag- inary time propagation and an importance sampling procedure for calculating the quantum mechanical trace. The method is applied to the spin-boson Harniltonian, which leads to ac- curate results in agreement with those produced by the rnulti-electronic-state path integral molecular dynamics method.展开更多
Multiconfigurational second order perturbation theory was employed in order to describe the ground and excited states of C60^-n. Different choices of the active spaces are discussed and the possibility to apply multic...Multiconfigurational second order perturbation theory was employed in order to describe the ground and excited states of C60^-n. Different choices of the active spaces are discussed and the possibility to apply multiconfigurational theory to study C12o is investigated. The calculations were performed for all possible spin states （for selected charge） and show the preference of low spin state. The energy difference between two C60^-3 and pairs C60^-1- C60^-5 and C60^-2- C60^-4 shows that the probability to create a charge alternation in fullerides is small.展开更多
Discrete Shannon entropy is applied to describe the information in a multiconfiguration Dirac Fock wavefunction. The dependence of Shannon entropy is shown as enlarging the configuration space and it can reach saturat...Discrete Shannon entropy is applied to describe the information in a multiconfiguration Dirac Fock wavefunction. The dependence of Shannon entropy is shown as enlarging the configuration space and it can reach saturation when there are enough configuration state wavefunctions to obtain the convergent energy levels; that is, the calculation procedure in multiconfiguration Dirae Fock method is an entropy saturation process. At the same accuracy level, the basis sets for the smallest entropy are best able to describe the energy state. Additionally, a connection between the sudden change of Shannon information entropies and energy level crossings along with isoelectronic sequence can be set up, which is helpful to find the energy level crossings of interest in interpreting and foreseeing the inversion scheme of energy levels for an x-ray laser.展开更多
Energy levels, wavelengths, transition rates, oscillator strengths, and lifetimes between the 2s22p23P1,2s22p23P2,and 2s2p35S2 levels of ions in the carbon-like （C-like） isoelectronic sequence （nuclear charges Z=7...Energy levels, wavelengths, transition rates, oscillator strengths, and lifetimes between the 2s22p23P1,2s22p23P2,and 2s2p35S2 levels of ions in the carbon-like （C-like） isoelectronic sequence （nuclear charges Z=7-92） are calculated in the valence and core-valence limits using the multiconfiguration Dirac–Fock method. The Breit interaction, quantum electrodynamics （QED）, and finite nuclear mass effects are taken into account in subsequent relativistic configuration-interaction calculations. The calculated energies and transition rates are compared with the critically evaluated experimental values and other recent calculated results. Our calculated data are in good agreement with these data.展开更多
This paper calculates the electron impact excitation rate coefficients from the ground term 2s^22p^2 3p to the excited terms of the 2s^22p^2, 2s^2p^3, 2s^22p3s, 2s^22p3p, and 2s^22p3d configurations of N II. In the ca...This paper calculates the electron impact excitation rate coefficients from the ground term 2s^22p^2 3p to the excited terms of the 2s^22p^2, 2s^2p^3, 2s^22p3s, 2s^22p3p, and 2s^22p3d configurations of N II. In the calculations, multiconfiguration Dirac-Fork wave functions have been applied to describe the target-ion states and relativistic distorted-wave calculation has been performed to generate fine-structure collision strengths. The collision strengths are then averaged over a Maxwellian distribution of electron velocities in order to generate the effective collision strengths. The calculated rate coefficients are compared with available experimental and theoretical data, and some good agreements are found for the outer shell electron excitations. But for the inner shell electron excitations there are still some differences between the present calculations and available experiments.展开更多
Highly charged nickel ions have been suggested as candidates for the ultra-precise optical clock, meanwhile the relevant experiment has been carried out. In the framework of the multiconfiguration Dirac–Hartree–Fock...Highly charged nickel ions have been suggested as candidates for the ultra-precise optical clock, meanwhile the relevant experiment has been carried out. In the framework of the multiconfiguration Dirac–Hartree–Fock(MCDHF)method, we calculated the hyperfine interaction constants, the Landég-factors, and the electric quadrupole moments for the low-lying states in the 61Ni11+,61Ni12+,61Ni14+, and61Ni15+ ions. These states are clock states of the selected clock transitions in highly charged nickel ions(see Fig. 1). Based on discussing the effects of the electron correlations, the Breit interaction, and quantum electrodynamics(QED) effect on these physical quantities, reasonable uncertainties were obtained for our calculated results. In addition, the electric quadrupole frequency shifts and the Zeeman frequency shifts of the clock transitions concerned were analyzed.展开更多
This paper calculates the transition wavelengths and probabilities of the two-electron and one-photon （TEOP） transition from the （3s1/2^-14dj）J=1,2 to （3P3/2^-14s1/2）J=1 and the （3P1/2^-14s1/2）J=1 to （3dj^-1...This paper calculates the transition wavelengths and probabilities of the two-electron and one-photon （TEOP） transition from the （3s1/2^-14dj）J=1,2 to （3P3/2^-14s1/2）J=1 and the （3P1/2^-14s1/2）J=1 to （3dj^-14dj＇）J=1,2 for highly charged Ni-like ions with atomic number Z in the range 47 〈 Z 〈 92. In the calculations, the multi-configuration Dirac-Fock method and corresponding program packages GRASP92 and REOS99 were used, and the relativistic effects, correlation effects and relaxation effects were considered systematically. It is found that the TEOP transitions are very sensitive to the correlation of electrons, and the probabilities will be enhanced sharply in some special Z regions along the isoelectronic sequence. The present TEOP transition wavelengths are compared with the available data from some previous publications, good agreement is obtained.展开更多
Energy levels, radiative rates, and lifetimes are calculated for all levels of 3s23p, 3s23d, 3s3p2, 3s3d2, 3s3p3d, 3p23d, 3s3d2, 3p3d2, 3p3, and 3d3 configurations of Al-like tungsten ion （W XLVII）. Multiconfigurati...Energy levels, radiative rates, and lifetimes are calculated for all levels of 3s23p, 3s23d, 3s3p2, 3s3d2, 3s3p3d, 3p23d, 3s3d2, 3p3d2, 3p3, and 3d3 configurations of Al-like tungsten ion （W XLVII）. Multiconfigurational Dirac-Fock （MCDF） method is adopted for calculating energy levels and radiative rates. Oscillator strengths, radiative rates, and line strengths are reported for some E1 transitions from the ground level. Comparisons are made with the available data in the literature and good agreement has been found which confirms the reliability of our results.展开更多
In this paper, we explored the characteristics of the interference effects between perturbative states in hyperfine induced 2s2p ^3p0,^3p2→ 2s^21S0 transitions of Be-like ions. It was found that the interference effe...In this paper, we explored the characteristics of the interference effects between perturbative states in hyperfine induced 2s2p ^3p0,^3p2→ 2s^21S0 transitions of Be-like ions. It was found that the interference effects non-monotonically change with increasing atomic number Z in these two transitions. The strongest interference effect is near Z = 9 for 2s2p^3P0→2s^21S0 transition and near Z = 7 for the other.展开更多
A new density functional theory approach based on a complete active space self-consistent field (CASSCF) reference function in Extended Koopmans’ approximation is discussed. Recently, the number of generalizations of...A new density functional theory approach based on a complete active space self-consistent field (CASSCF) reference function in Extended Koopmans’ approximation is discussed. Recently, the number of generalizations of density functional theory based on a multiconfigurational CASSCF reference function with exact exchange (CASDFT) was introduced. It was shown by one of the authors (Dr. Gusarov) that such a theory could be formulated by introducing a special form of exchange-correlation potential. To take into account an active space and to avoid double counting of correlation energy the dependence from on-top pair density P2(r) as a new variable was introduced. Unfortunately, this requires a deep review and reparametrization of existing functional expressions which lead to additional computational difficulties. The presented approach does not require introducing additional variables (like on-top pair density, P2(r)) and is based on Extended Koopmans’ theorem (EKT) approximation for multiconfigurational wave function within CASSCF method.展开更多
Multiconfiguration quantum chemical calculation of geometry and electron properties of Fe2Si18 cluster indicates on the predictable change of spin states as a function of the excitation energy beginning from ground st...Multiconfiguration quantum chemical calculation of geometry and electron properties of Fe2Si18 cluster indicates on the predictable change of spin states as a function of the excitation energy beginning from ground state with the total spin S = 4. The charges on the two Fe atoms are quite different as well as the charge distribution on the surrounding Si atoms. Nevertheless the total dipole moment of the cluster is a monotonically decreasing function of the excitation energy and it reaches practically zero value in the first singlet state in which the cluster represents a new version of a quibit system.展开更多
基金Supported by National Natural Science Foundation of China(Grant No.51575091,51205052)Aeronautical Science Foundation of China(Grant No.20170250001)the Basic Science and Research Project of Chinese National University(Grant No.N160304008).
文摘As a type of multiconfiguration mechanism that can operate in an under-actuated state,metamorphic mechanisms were proposed more than two decades ago and attracted significant interest.Studies on structural synthesis of metamorphic mechanisms tend to focus more on metamorphic techniques and the structural synthesis of source mechanisms for metamorphic mechanisms.By designing different constraint architectures of metamorphic joints,multistructures can be obtained from the same source metamorphic mechanism.To determine the constraint architectures of metamorphic joints and their different assembly combinations,a kinematic status matrix and a corresponding constraint status matrix are constructed based on the metamorphic cyclogram of a source mechanism.According to the equivalent resistance gradient model and the constraint status matrix,an equivalent resistance matrix for the metamorphic joints is proposed.A structural synthesis matrix of the metamorphic mechanism is then obtained from the equivalent resistance matrix by deducing the constraint form vectors of the metamorphic joints.Furthermore,a kinematic diagram synthesis of the source metamorphic mechanism of a planar single-loop metamorphic mechanism is proposed,which is based on only the 14 one-or zero-degrees-of-freedom linkage groups.The entire structural design method of a metamorphic mechanism is based on the structural synthesis matrix and is presented as a systematic process.Finally,the proposed structural design approach is illustrated by two examples to verify its feasibility and practicality.This study provides an effective method for designing a practical multi-mobility and multiconfiguration planar single-loop metamorphic mechanism with a single actuator.
基金supported by the U.S.National Science Foundation CHE-1500285used resources from the National Energy Research Scientific Computing Center,which is supported by the Office of Science of the U.S.Department of Energy under Contract No.DE-AC02-05CH11231+2 种基金supported by the Ministry of Science and Technology of China(No.2017YFA0204901 and No.2016YFC0202803)the National Natural Science Foundation of China(No.21373018 and No.21573007)the Recruitment Program of Global Experts,and Special Program for Applied Research on Super Computation of the NSFC-Guangdong Joint Fund(the second phase) under grant No.U1501501
文摘An efficient and accurate method for computing the equilibriurn reduced density matrix is presented for treating open quantum systems characterized by the systern-bath model. The method employs the rnultilayer nmlticonfiguration tirne-dependent Hartree theory for imag- inary time propagation and an importance sampling procedure for calculating the quantum mechanical trace. The method is applied to the spin-boson Harniltonian, which leads to ac- curate results in agreement with those produced by the rnulti-electronic-state path integral molecular dynamics method.
文摘Multiconfigurational second order perturbation theory was employed in order to describe the ground and excited states of C60^-n. Different choices of the active spaces are discussed and the possibility to apply multiconfigurational theory to study C12o is investigated. The calculations were performed for all possible spin states （for selected charge） and show the preference of low spin state. The energy difference between two C60^-3 and pairs C60^-1- C60^-5 and C60^-2- C60^-4 shows that the probability to create a charge alternation in fullerides is small.
基金Supported by the National Natural Science Foundation of China under Grant No 11204243the Foundation of Northwest Normal University under Grant No NWNU-LKQN-10-7
文摘Discrete Shannon entropy is applied to describe the information in a multiconfiguration Dirac Fock wavefunction. The dependence of Shannon entropy is shown as enlarging the configuration space and it can reach saturation when there are enough configuration state wavefunctions to obtain the convergent energy levels; that is, the calculation procedure in multiconfiguration Dirae Fock method is an entropy saturation process. At the same accuracy level, the basis sets for the smallest entropy are best able to describe the energy state. Additionally, a connection between the sudden change of Shannon information entropies and energy level crossings along with isoelectronic sequence can be set up, which is helpful to find the energy level crossings of interest in interpreting and foreseeing the inversion scheme of energy levels for an x-ray laser.
基金the National Natural Science Foundation of China(Grant No.11174213)
文摘Energy levels, wavelengths, transition rates, oscillator strengths, and lifetimes between the 2s22p23P1,2s22p23P2,and 2s2p35S2 levels of ions in the carbon-like （C-like） isoelectronic sequence （nuclear charges Z=7-92） are calculated in the valence and core-valence limits using the multiconfiguration Dirac–Fock method. The Breit interaction, quantum electrodynamics （QED）, and finite nuclear mass effects are taken into account in subsequent relativistic configuration-interaction calculations. The calculated energies and transition rates are compared with the critically evaluated experimental values and other recent calculated results. Our calculated data are in good agreement with these data.
基金supported by the National Natural Science Foundation of China (Grant Nos.10774122 and 10876028)the Specialized Research Fund for the Doctoral Program of Higher Education of China (Grant No.20070736001)the Technology and Innovation Program of Northwest Normal University (Grant No.NWNU-KJCXGC-03-21)
文摘This paper calculates the electron impact excitation rate coefficients from the ground term 2s^22p^2 3p to the excited terms of the 2s^22p^2, 2s^2p^3, 2s^22p3s, 2s^22p3p, and 2s^22p3d configurations of N II. In the calculations, multiconfiguration Dirac-Fork wave functions have been applied to describe the target-ion states and relativistic distorted-wave calculation has been performed to generate fine-structure collision strengths. The collision strengths are then averaged over a Maxwellian distribution of electron velocities in order to generate the effective collision strengths. The calculated rate coefficients are compared with available experimental and theoretical data, and some good agreements are found for the outer shell electron excitations. But for the inner shell electron excitations there are still some differences between the present calculations and available experiments.
基金Project supported by the National Natural Science Foundation of China(Grant Nos.11704398 and 11934014)the National Key Research and Development Program of China(Grant No.2017YFA0304402)the Strategic Priority Research Program of the Chinese Academy of Sciences(Grant No.XDB21030300)。
文摘Highly charged nickel ions have been suggested as candidates for the ultra-precise optical clock, meanwhile the relevant experiment has been carried out. In the framework of the multiconfiguration Dirac–Hartree–Fock(MCDHF)method, we calculated the hyperfine interaction constants, the Landég-factors, and the electric quadrupole moments for the low-lying states in the 61Ni11+,61Ni12+,61Ni14+, and61Ni15+ ions. These states are clock states of the selected clock transitions in highly charged nickel ions(see Fig. 1). Based on discussing the effects of the electron correlations, the Breit interaction, and quantum electrodynamics(QED) effect on these physical quantities, reasonable uncertainties were obtained for our calculated results. In addition, the electric quadrupole frequency shifts and the Zeeman frequency shifts of the clock transitions concerned were analyzed.
基金supported by the National Natural Science Foundation of China (Grant Nos 10434100 and 10774122)the Foundation of China/Ireland Science and Technology Collaboration Research (Grant No CI-2004-07)+2 种基金the Foundation of the Center of Theoretical Nuclear Physics,National Laboratory of Heavy Ion Accelerator of Lanzhouthe Specialized Research Fund for the Doctoral Program of Higher Education of China (Grant No 20070736001)the Foundation of Northwest Normal University of China(Grant Nos NWNU-KJCXGC-03-21 and NWNU-QN-2003-28)
文摘This paper calculates the transition wavelengths and probabilities of the two-electron and one-photon （TEOP） transition from the （3s1/2^-14dj）J=1,2 to （3P3/2^-14s1/2）J=1 and the （3P1/2^-14s1/2）J=1 to （3dj^-14dj＇）J=1,2 for highly charged Ni-like ions with atomic number Z in the range 47 〈 Z 〈 92. In the calculations, the multi-configuration Dirac-Fock method and corresponding program packages GRASP92 and REOS99 were used, and the relativistic effects, correlation effects and relaxation effects were considered systematically. It is found that the TEOP transitions are very sensitive to the correlation of electrons, and the probabilities will be enhanced sharply in some special Z regions along the isoelectronic sequence. The present TEOP transition wavelengths are compared with the available data from some previous publications, good agreement is obtained.
基金D. S. T. (INDIA)U. G. C. (INDIA)the University of Delhi under R & D research programme
文摘Energy levels, radiative rates, and lifetimes are calculated for all levels of 3s23p, 3s23d, 3s3p2, 3s3d2, 3s3p3d, 3p23d, 3s3d2, 3p3d2, 3p3, and 3d3 configurations of Al-like tungsten ion （W XLVII）. Multiconfigurational Dirac-Fock （MCDF） method is adopted for calculating energy levels and radiative rates. Oscillator strengths, radiative rates, and line strengths are reported for some E1 transitions from the ground level. Comparisons are made with the available data in the literature and good agreement has been found which confirms the reliability of our results.
基金supported by National Natural Science Foundation of China (Nos. 10774122, 10876028)the specialized Research Fund for the Doctoral Program of Higher Education of China (No.20070736001)the Foundation of Northwest Normal University of China (NWNU-KJCXGC-03-21)
文摘In this paper, we explored the characteristics of the interference effects between perturbative states in hyperfine induced 2s2p ^3p0,^3p2→ 2s^21S0 transitions of Be-like ions. It was found that the interference effects non-monotonically change with increasing atomic number Z in these two transitions. The strongest interference effect is near Z = 9 for 2s2p^3P0→2s^21S0 transition and near Z = 7 for the other.
文摘A new density functional theory approach based on a complete active space self-consistent field (CASSCF) reference function in Extended Koopmans’ approximation is discussed. Recently, the number of generalizations of density functional theory based on a multiconfigurational CASSCF reference function with exact exchange (CASDFT) was introduced. It was shown by one of the authors (Dr. Gusarov) that such a theory could be formulated by introducing a special form of exchange-correlation potential. To take into account an active space and to avoid double counting of correlation energy the dependence from on-top pair density P2(r) as a new variable was introduced. Unfortunately, this requires a deep review and reparametrization of existing functional expressions which lead to additional computational difficulties. The presented approach does not require introducing additional variables (like on-top pair density, P2(r)) and is based on Extended Koopmans’ theorem (EKT) approximation for multiconfigurational wave function within CASSCF method.
文摘Multiconfiguration quantum chemical calculation of geometry and electron properties of Fe2Si18 cluster indicates on the predictable change of spin states as a function of the excitation energy beginning from ground state with the total spin S = 4. The charges on the two Fe atoms are quite different as well as the charge distribution on the surrounding Si atoms. Nevertheless the total dipole moment of the cluster is a monotonically decreasing function of the excitation energy and it reaches practically zero value in the first singlet state in which the cluster represents a new version of a quibit system.
