DMTDHF: A full dimensional time-dependent Hartree–Fock program for diatomic molecules in strong laser fields

Published: 1 January 2015| Version 1 | DOI: 10.17632/gzpjsk53fb.1
Bin Zhang, Jianmin Yuan, Zengxiu Zhao


Abstract We present the DMTDHF package, which investigates the non-perturbative electronic dynamics of diatomic molecules subjected to strong external laser fields by the fully propagated time-dependent Hartree–Fock theory. The package uses the prolate spheroidal coordinates, together with the finite-element method and discrete-variable representation, while short iterative Lanczos algorithm is employed for the time propagation. This package can be applied to diatomic molecules with many electrons, an... Title of program: DMTDHF Catalogue Id: AEWN_v1_0 Nature of problem The investigation of molecules interacting with intense laser pulses requires non-perturbative theoretical treatment. It has been evidenced that multiorbital and multipole effects come into play for strong-field physics, while the direct numerical integration of TDSE is computationally prohibitive for systems with more than two electrons. TDHF goes beyond the SAE approach and includes the response to the field of all electrons, which is helpful to resolve the multielectron effects from the colle ... Versions of this program held in the CPC repository in Mendeley Data AEWN_v1_0; DMTDHF; 10.1016/j.cpc.2015.04.008 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)



Physical Chemistry, Molecular Physics, Computational Physics