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Surface Hopping Dynamics with DFT Excited States

  • Mario BarbattiEmail author
  • Rachel Crespo-Otero
Chapter
Part of the Topics in Current Chemistry book series (TOPCURRCHEM, volume 368)

Abstract

Nonadiabatic dynamics simulation of electronically-excited states has been a research area of fundamental importance, providing support for spectroscopy, explaining photoinduced processes, and predicting new phenomena in a variety of specialties, from basic physical-chemistry, through molecular biology, to materials engineering. The demands in the field, however, are quickly growing, and the development of surface hopping based on density functional theory (SH/DFT) has been a major advance in the field. In this contribution, the surface hopping approach, the methods for computation of excited states based on DFT, the connection between these methodologies, and their diverse implementations are reviewed. The shortcomings of the methods are critically addressed and a number of case studies from diverse fields are surveyed.

Keywords

Density functional theory Excited states Nonadiabatic dynamics Photochemistry Surface hopping 

Abbreviations

ADC

Algebraic diagrammatic construction

ALDA

Adiabatic local density approximation

CASSCF

Complete active space self-consistent field

CC

Coupled cluster

CI

Configuration interaction

CIS

CI with single excitations

CPA

Classical path approximation

DFT

Density functional theory

DFTB

Density functional based tight binding

DISH

Decoherence-induced surface hopping

GFSH

Global-flux surface hopping

LR

Linear response

KS

Kohn–Sham

MCSCF

Multiconfigurational self-consistent field

MRCI

Multireference CI

MR-CISD

MRCI with singles and doubles

MRPT

Multireference perturbation theory

REKS

Spin-restricted ensemble-referenced KS

ROKS

Restricted open-shell KS

RPA

Random phase approximation

SDKS

Single determinant KS

SH

Surface hopping

SH/DFT

Surface hopping with DFT excited states

TD

Time-dependent

TDA

Tamm–Dancoff approximation

TDHF

Time-dependent Hartree–Fock

UBS

Spin-unrestricted broken symmetry

Notes

Acknowledgments

We would like to thank Dr. Michael Filatov for kindly providing the REKS data for Fig. 3 and also Dr. W. Arbelo-González, Dr. Fazzi, Dr. G. Rodrigues, and Dr. T. Very for helpful discussions.

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Copyright information

© Springer International Publishing Switzerland 2014

Authors and Affiliations

  1. 1.Max-Planck-Institut für KohlenforschungMülheim an der RuhrGermany
  2. 2.School of Biological and Chemical SciencesQueen Mary University of LondonLondonUK

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