title: Efficient and Flexible Computation of Many-Electron Wave Function Overlaps.
abstract: 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.
authors: Institute for Theoretical Chemistry, University of Vienna , Währinger Straße 17, 1090 Vienna, Austria.
authors: Felix
authors: F
authors: Plasser
authors: Institute for Theoretical Chemistry, University of Vienna , Währinger Straße 17, 1090 Vienna, Austria.
authors: Matthias
authors: M
authors: Ruckenbauer
authors: Institute for Theoretical Chemistry, University of Vienna , Währinger Straße 17, 1090 Vienna, Austria.
authors: Sebastian
authors: S
authors: Mai
authors: Institute for Theoretical Chemistry, University of Vienna , Währinger Straße 17, 1090 Vienna, Austria.
authors: Markus
authors: M
authors: Oppel
authors: Institute for Theoretical Chemistry, University of Vienna , Währinger Straße 17, 1090 Vienna, Austria.
authors: Philipp
authors: P
authors: Marquetand
authors: Institute for Theoretical Chemistry, University of Vienna , Währinger Straße 17, 1090 Vienna, Austria.
authors: Leticia
authors: L
authors: González