Firstorder nonadiabatic couplings in extended systems by timedependent density functional theory
We propose an ab initio formulation that enables a rigorous calculation of the firstorder nonadiabatic couplings (NAC) between electronic states based on timedependent density functional theory in conjunction with planewave bases, projector augmentedwave pseudopotentials, and hybrid exchangecorr... Full description
Journal Title:  The Journal of Chemical Physics 28 December 2018, Vol.149(24) 
Main Author:  Zhang, Xu 
Other Authors:  Lu, Gang 
Format:  Electronic Article 
Language: 
English 
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ID:  ISSN: 00219606 ; EISSN: 10897690 ; DOI: 10.1063/1.5065504 
Link:  http://dx.doi.org/10.1063/1.5065504 
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recordid:  aip_complete10.1063/1.5065504 
title:  Firstorder nonadiabatic couplings in extended systems by timedependent density functional theory 
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ispartof:  The Journal of Chemical Physics, 28 December 2018, Vol.149(24) 
description:  We propose an ab initio formulation that enables a rigorous calculation of the firstorder nonadiabatic couplings (NAC) between electronic states based on timedependent density functional theory in conjunction with planewave bases, projector augmentedwave pseudopotentials, and hybrid exchangecorrelation functionals. The linear and quadratic timedependent response theory is used to derive analytic expressions for the NAC matrix elements. In contrast to the previous formulation in atomic basis sets, the present formulation eliminates explicit references to KohnSham virtual orbitals. With the introduction of Lagrangian functionals, the present formulation circumvents expensive derivative calculations of KohnSham orbitals with respect to ionic coordinates. As a validation of the formulation, the NAC matrix elements of small molecules LiH and HeH + are calculated and compared to previous results with the atomic orbital basis. This development paves the way for accurate ab initio nonadiabatic molecular dynamics in extended systems. 
language:  eng 
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identifier:  ISSN: 00219606 ; EISSN: 10897690 ; DOI: 10.1063/1.5065504 
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