Efficient and Flexible Computation of Many-Electron Wave Function Overlaps

详细信息    查看全文

• 作者：Felix Plasser ; Matthias Ruckenbauer ; Sebastian Mai ; Markus Oppel ; Philipp Marquetand ; Leticia González
• 刊名：Journal of Chemical Theory and Computation
• 出版年：2016
• 出版时间：March 8, 2016
• 年：2016
• 卷：12
• 期：3
• 页码：1207-1219
• 全文大小：629K
• ISSN：1549-9626

文摘

A new algorithm for the computation of the overlap between many-electron wave functions is described. This algorithm allows for the extensive use of recurring intermediates and thus provides high computational efficiency. Because of the general formalism employed, overlaps can be computed for varying wave function types, molecular orbitals, basis sets, and molecular geometries. This paves the way for efficiently computing nonadiabatic interaction terms for dynamics simulations. In addition, other application areas can be envisaged, such as the comparison of wave functions constructed at different levels of theory. Aside from explaining the algorithm and evaluating the performance, a detailed analysis of the numerical stability of wave function overlaps is carried out, and strategies for overcoming potential severe pitfalls due to displaced atoms and truncated wave functions are presented.