The purpose of this paper is to present a new general approach to solve ground-state energies of the double-electron systems in a uniform magnetic field, in which the basic element of evolution is the set in the solut...The purpose of this paper is to present a new general approach to solve ground-state energies of the double-electron systems in a uniform magnetic field, in which the basic element of evolution is the set in the solution space, rather than the point. The paper defines the Cell Evolutionary Algorithm, which implements such a view of the evolution mechanism. First, the optimal set in which the optimal solution may be obtained. Then this approach applies the embedded search method to get the optimal solution. We tested this approach on the atomic structure, and the results show that it can improve not only the efficiency but also the accuracy of the calculations as it relates to this specific problem.展开更多
Energies for the ground states of double electron systems in a uniform magnetic field B≤ 10 9 G are calculated by using the modified Slater basis and configuration interaction method, and the result for energy i...Energies for the ground states of double electron systems in a uniform magnetic field B≤ 10 9 G are calculated by using the modified Slater basis and configuration interaction method, and the result for energy in zero magnetic field is comparable with those obtained by different methods.展开更多
Pu-Pu,Pu-U and U-U interatomic potentials must be known in molecular dynamics (MD) calculation of the effects of U recoil nucleus produced by self irradiation on physical properties and phase stability in δ-Pu.Becaus...Pu-Pu,Pu-U and U-U interatomic potentials must be known in molecular dynamics (MD) calculation of the effects of U recoil nucleus produced by self irradiation on physical properties and phase stability in δ-Pu.Because of the lack of experimental data for fitting Pu-U and U-U potentials,electronic states and potential data of PuU and U2 molecules are obtained by ab initio calculations with B3LYP hybrid exchange-correlation functional.The valence electrons of Pu and U atoms are treated with contraction basis sets,and the cores are approximated with relativistic effective core potential.The results show that electronic states for the ground states are X11Σu+ and X9Σg+.The pair potential data are fitted with the Murrell-Sorbie analytical potential function.The LDA+U calculations on the Pu-U intermetallic compound are performed with Perdew and Wang exchange-correlation functional at the spin-polarized level.The material parameters,such as the cohesive energies,elastic constants,and bulk modulus,are used to fit the 0-K universal Rose EOS,so the Pu-U EAM potential model is obtained.展开更多
The algebraic energy method （AEM） is applied to the study of molecular dissociation energy De for 11 heteronuclear diatomic electronic states： a^3∑＋ state of NaK, X^2∑＋ state of XeBr, X^2∑＋ state of HgI, X^1...The algebraic energy method （AEM） is applied to the study of molecular dissociation energy De for 11 heteronuclear diatomic electronic states： a^3∑＋ state of NaK, X^2∑＋ state of XeBr, X^2∑＋ state of HgI, X^1∑＋ state of LiH, A3∏（1） state of IC1, X^1∑＋ state of CsH, A（3∏1） and B0＋（3∏） states of CIF, 21∏ state of KRb, X^1∑＋ state of CO, and c^3∑＋ state of NaK molecule. The results show that the values of De computed by using the AEM are satisfactorily accurate compared with experimental ones. The AEM can serve as an economic and useful tool to generate a reliable De within an allowed experimental error for the electronic states whose molecular dissociation energies are unavailable from the existing literature展开更多
The equilibrium geometries, electronic structures and electronic properties including adiabatic electron affinity（AEA）, vertical detachment energy（VDE）, simulated photoelectron spectroscopy, HOMO-LUMO gap, charge ...The equilibrium geometries, electronic structures and electronic properties including adiabatic electron affinity（AEA）, vertical detachment energy（VDE）, simulated photoelectron spectroscopy, HOMO-LUMO gap, charge transfer, and magnetic moment for DySi_n（n = 3~10） clusters and their anions were systematically investigated by using the ABCluster global search technique combined with the B3 LYP and B2 PLYP density functional methods. The results showed that the lowest energy structure of neutral DySi_n（n = 3~10） can be regarded as substituting a Si atom of the ground state structure of Si_（n＋1） with a Dy atom. For anions, the extra electron effect on the structure is significant. Starting from n = 6, the lowest energy structures of DySi_n~？（n = 3~10） differ from those of neutral. The ground state is quintuplet electronic state for DySi_n（n = 3~10） excluding DySi_4 and DySi_9, which is a septet electronic state. For anions, the ground state is a sextuplet electronic state. The reliable AEA and VDE of DySi_n（n = 3~10） are reported. Analyses of HOMO-LUMO gaps indicated that doping Dy atom to silicon clusters can improve significantly their photochemical reactivity, especially for DySi_9. Analyses of NPA revealed that the 4 f electrons of Dy in DySi_4, DySi_9, and DySi_n~？ with n = 4 and 6~10 participate in bonding. That is, DySi_nbelongs to the AB type. The 4 f electrons of Dy atom provide substantially the total magnetic moments for DySi_n and their anions. The dissociation energies of Ln（Ln = Pr, Sm, Eu, Gd, Ho, and Dy） fromLn Sin and their anions were evaluated to examine the relative stabilities.展开更多
基金Supported by the opening Foundation of state key Laboratory of Magnetic Resonance and Atomic and Molecularphysics, Wuhan Insti
文摘The purpose of this paper is to present a new general approach to solve ground-state energies of the double-electron systems in a uniform magnetic field, in which the basic element of evolution is the set in the solution space, rather than the point. The paper defines the Cell Evolutionary Algorithm, which implements such a view of the evolution mechanism. First, the optimal set in which the optimal solution may be obtained. Then this approach applies the embedded search method to get the optimal solution. We tested this approach on the atomic structure, and the results show that it can improve not only the efficiency but also the accuracy of the calculations as it relates to this specific problem.
文摘Energies for the ground states of double electron systems in a uniform magnetic field B≤ 10 9 G are calculated by using the modified Slater basis and configuration interaction method, and the result for energy in zero magnetic field is comparable with those obtained by different methods.
基金Supported by Defence Project under Contract Number E/FJF007
文摘Pu-Pu,Pu-U and U-U interatomic potentials must be known in molecular dynamics (MD) calculation of the effects of U recoil nucleus produced by self irradiation on physical properties and phase stability in δ-Pu.Because of the lack of experimental data for fitting Pu-U and U-U potentials,electronic states and potential data of PuU and U2 molecules are obtained by ab initio calculations with B3LYP hybrid exchange-correlation functional.The valence electrons of Pu and U atoms are treated with contraction basis sets,and the cores are approximated with relativistic effective core potential.The results show that electronic states for the ground states are X11Σu+ and X9Σg+.The pair potential data are fitted with the Murrell-Sorbie analytical potential function.The LDA+U calculations on the Pu-U intermetallic compound are performed with Perdew and Wang exchange-correlation functional at the spin-polarized level.The material parameters,such as the cohesive energies,elastic constants,and bulk modulus,are used to fit the 0-K universal Rose EOS,so the Pu-U EAM potential model is obtained.
基金Project supported by the Science Foundation of China West Normal University （Grant No 05B016） and the Science Foundation of Sichuan province Educational Bureau of China （Grant No 2006A080）.
文摘The algebraic energy method （AEM） is applied to the study of molecular dissociation energy De for 11 heteronuclear diatomic electronic states： a^3∑＋ state of NaK, X^2∑＋ state of XeBr, X^2∑＋ state of HgI, X^1∑＋ state of LiH, A3∏（1） state of IC1, X^1∑＋ state of CsH, A（3∏1） and B0＋（3∏） states of CIF, 21∏ state of KRb, X^1∑＋ state of CO, and c^3∑＋ state of NaK molecule. The results show that the values of De computed by using the AEM are satisfactorily accurate compared with experimental ones. The AEM can serve as an economic and useful tool to generate a reliable De within an allowed experimental error for the electronic states whose molecular dissociation energies are unavailable from the existing literature
基金Supported by the National Natural Science Foundation of China(21263010)Program for Innovative Research Team in Universities of Inner Mongolia Autonomous Region(NMGIRT-A1603)Inner Mongolia Natural Science Foundation(2015MS0216)
文摘The equilibrium geometries, electronic structures and electronic properties including adiabatic electron affinity（AEA）, vertical detachment energy（VDE）, simulated photoelectron spectroscopy, HOMO-LUMO gap, charge transfer, and magnetic moment for DySi_n（n = 3~10） clusters and their anions were systematically investigated by using the ABCluster global search technique combined with the B3 LYP and B2 PLYP density functional methods. The results showed that the lowest energy structure of neutral DySi_n（n = 3~10） can be regarded as substituting a Si atom of the ground state structure of Si_（n＋1） with a Dy atom. For anions, the extra electron effect on the structure is significant. Starting from n = 6, the lowest energy structures of DySi_n~？（n = 3~10） differ from those of neutral. The ground state is quintuplet electronic state for DySi_n（n = 3~10） excluding DySi_4 and DySi_9, which is a septet electronic state. For anions, the ground state is a sextuplet electronic state. The reliable AEA and VDE of DySi_n（n = 3~10） are reported. Analyses of HOMO-LUMO gaps indicated that doping Dy atom to silicon clusters can improve significantly their photochemical reactivity, especially for DySi_9. Analyses of NPA revealed that the 4 f electrons of Dy in DySi_4, DySi_9, and DySi_n~？ with n = 4 and 6~10 participate in bonding. That is, DySi_nbelongs to the AB type. The 4 f electrons of Dy atom provide substantially the total magnetic moments for DySi_n and their anions. The dissociation energies of Ln（Ln = Pr, Sm, Eu, Gd, Ho, and Dy） fromLn Sin and their anions were evaluated to examine the relative stabilities.
基金supported by the National Natural Science Foundation of China(21203189,21321091,21173212,21403224,21573225,21322310)National Key Basic Research Program of China(973)(2013CB834605)+1 种基金Key Research Program of the Chinese Academy of Sciences(KGZD-EWT05)the State Key Laboratory of Molecular Reaction Dynamics,China(ZZ-2014-02)~~
