Ab initio two-component Ehrenfest dynamics

Feizhi Ding

doi:10.1063/1.4930985

2015-09-16

PRE

DOI：10.1063/1.4930985

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摘要

En 中文

We present an ab initio two-component Ehrenfest-based mixed quantum/classical molecular dynamics method to describe the effect of nuclear motion on the electron spin dynamics (and vice versa) in molecular systems. The two-component time-dependent non-collinear density functional theory is used for the propagation of spin-polarized electrons while the nuclei are treated classically. We use a three-time-step algorithm for the numerical integration of the coupled equations of motion, namely, the velocity Verlet for nuclear motion, the nuclear-position-dependent midpoint Fock update, and the modified midpoint and unitary transformation method for electronic propagation. As a test case, the method is applied to the dissociation of H-2 and O-2. In contrast to conventional Ehrenfest dynamics, this two-component approach provides a first principles description of the dynamics of non-collinear (e.g., spin-frustrated) magnetic materials, as well as the proper description of spin-state crossover, spin-rotation, and spin-flip dynamics by relaxing the constraint on spin configuration. This method also holds potential for applications to spin transport in molecular or even nanoscale magnetic devices. (C) 2015 AIP Publishing LLC.

Keyword:

DENSITY-FUNCTIONAL THEORY

TIME-DEPENDENT SYSTEMS

MOLECULAR-DYNAMICS

HARTREE-FOCK

MULTIPHOTON IONIZATION

ELECTRONIC-TRANSITIONS

PROJECTION OPERATORS

CHARGE-TRANSFER

SPIN DYNAMICS

COLLISIONS

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期刊

Journal of Chemical Physics

IF:

3.1

论文数:

7.2W

被引数:

23.2W

机构

University of Washington

学者数:

8.0W

论文数: 7.0W

被引数: 12.5W

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