Classical nuclear motion coupled to electronic non-adiabatic transitions

被引：51

作者：

Agostini, Federica ^{[1
]}

Abedi, Ali ^{[1
]}

Gross, E. K. U. ^{[1
]}

机构：

[1] Max Planck Inst Mikrostrukturphys, D-06120 Halle, Germany

来源：

JOURNAL OF CHEMICAL PHYSICS | 2014年 / 141卷 / 21期

关键词：

DENSITY-FUNCTIONAL THEORY; SURFACE HOPPING APPROACH; MOLECULAR-DYNAMICS; PROTON-TRANSFER; QUANTUM; MODEL; SYSTEMS;

D O I：

10.1063/1.4902225

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Based on the exact factorization of the electron-nuclear wave function, we have recently proposed a mixed quantum-classical scheme [A. Abedi, F. Agostini, and E. K. U. Gross, Europhys. Lett. 106, 33001 (2014)] to deal with non-adiabatic processes. Here we present a comprehensive description of the formalism, including the full derivation of the equations of motion. Numerical results are presented for a model system for non-adiabatic charge transfer in order to test the performance of the method and to validate the underlying approximations. (C) 2014 AIP Publishing LLC.

引用

页数：13

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