Multi-configuration electron-nuclear dynamics: An open-shell approach

被引:1
|
作者
Wang, Cong [1 ]
Ulusoy, Inga S. [1 ,2 ]
Aebersold, Lucas E. [1 ]
Wilson, Angela K. [1 ]
机构
[1] Michigan State Univ, Dept Chem, 578 S Shaw Lane, E Lansing, MI 48824 USA
[2] Heidelberg Univ, Sci Software Ctr, Inst Sci Comp, Neuenheimer Feld 229, D-69120 Heidelberg, Germany
来源
JOURNAL OF CHEMICAL PHYSICS | 2021年 / 155卷 / 15期
基金
美国国家科学基金会;
关键词
DEPENDENT SCHRODINGER-EQUATION; WAVE-PACKET REPRESENTATION; BOSE-EINSTEIN CONDENSATION; POTENTIAL-ENERGY CURVES; FOURIER METHOD SOLUTION; QUANTUM DYNAMICS; TRANSITION; SCATTERING; STATES; BOND;
D O I
10.1063/5.0063478
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
The multi-configuration electron-nuclear dynamics for open shell systems with a spin-unrestricted formalism is described. The mean fields are evaluated using second-order reduced density matrices for electronic and nuclear degrees of freedom. Applications to light-element diatomics including equilibrium geometries, electronic energies, dipole moments, and absorption spectra are presented. The von Neumann entropies for different spin states of a LiH molecule are compared.
引用
收藏
页数:11
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