A Hamiltonian matrix based algorithm for simulating evolution of electronic wave functions

doi:10.3969/j.issn.0253-2778.2020.06.013

Abstract

Abstract: Accurate simulation and analysis of electronic motion and evolution are the key to developing efficient electron modulation methods for practical applications.Some traditional methods, such as TDHF(time-dependent Hartree-Fock) and TDDFT (time-dependent density functional theory), work well when dealing with small scale systems. However, they are not suitable enough for large scale systems, in terms of computational complexity and costs.Considering that in some large systems the relative position of atoms are quite stable, and perturbations have limited effect on inner interaction Hamiltonian, a simple yet effective method is proposed capable of quickly simulating the evolution of electronic wave function based on Hamiltonian matrix. The method is applied in four different systems and the results demonstrate the applicability of this algorithm to treat the charge evolution behavior in large systems, providing a new perspective for the development of electron modulation.

Key words: electron evolution, TDHF, TDDFT, large scale system, evolutionary algorithm

CLC Number:

O641

WANG Tao, ZHANG Guozhen, YANG Li, JIANG Jun. A Hamiltonian matrix based algorithm for simulating evolution of electronic wave functions[J]. Journal of University of Science and Technology of China, 2020, 50(6): 811-818.

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