4 Surface-Hopping/DFT Implementations . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 433
5 Case Studies . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 434
6 Conclusions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 438
References . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 439
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
1 Introduction
Motivated by the advances in computational capabilities and algorithms, computational research on dynamics simulations of electronically-excited molecular systems has been quickly developing in the last decade. Larger and more complex
systems are reported from groups all over the world on a daily basis, providing
fundamental information to interpret excited-state phenomena revealed by
advanced spectroscopic techniques, to explain the photochemical process occurring
416
M. Barbatti and R. Crespo-Otero
5 Case Studies . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 434
6 Conclusions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 438
References . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 439
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
1 Introduction
Motivated by the advances in computational capabilities and algorithms, computational research on dynamics simulations of electronically-excited molecular systems has been quickly developing in the last decade. Larger and more complex
systems are reported from groups all over the world on a daily basis, providing
fundamental information to interpret excited-state phenomena revealed by
advanced spectroscopic techniques, to explain the photochemical process occurring
416
M. Barbatti and R. Crespo-Otero