相关参考文献
注意:仅列出部分参考文献,下载原文获取全部文献信息。Non-adiabatic dynamics of pyrrole: Dependence of deactivation mechanisms on the excitation energy
Mario Barbatti et al.
CHEMICAL PHYSICS (2010)
First-order nonadiabatic couplings from time-dependent hybrid density functional response theory: Consistent formalism, implementation, and performance
Robert Send et al.
JOURNAL OF CHEMICAL PHYSICS (2010)
Mixed quantum-classical dynamics with time-dependent external fields: A time-dependent density-functional-theory approach
Ivano Tavernelli et al.
PHYSICAL REVIEW A (2010)
On the relation between time-dependent and variational density functional theory approaches for the determination of excitation energies and transition moments.
Tom Ziegler et al.
JOURNAL OF CHEMICAL PHYSICS (2009)
On nonadiabatic coupling vectors in time-dependent density functional theory
Ivano Tavernelli et al.
JOURNAL OF CHEMICAL PHYSICS (2009)
Nonadiabatic coupling vectors within linear response time-dependent density functional theory
Ivano Tavernelli et al.
JOURNAL OF CHEMICAL PHYSICS (2009)
Non-adiabatic dynamics using time-dependent density functional theory: Assessing the coupling strengths
Ivano Tavernelli et al.
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM (2009)
On the proton transfer mechanism in ammonia-bridged 7-hydroxyquinoline: a TDDFT molecular dynamics study
Matteo Guglielmi et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2009)
Time-dependent density functional theory molecular dynamics simulations of liquid water radiolysis
Ivano Tavernelli et al.
CHEMPHYSCHEM (2008)
Mixed time-dependent density-functional theory/classical trajectory surface hopping study of oxirane photochemistry
Enrico Tapavicza et al.
JOURNAL OF CHEMICAL PHYSICS (2008)
Optical spectra of Cu(II)-Azurin by hybrid TDDFT-Molecular dynamics simulations
Michele Cascella et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2007)
Nonadiabatic couplings from time-dependent density functional theory: Formulation in the Casida formalism and practical scheme within modified linear response
Chunping Hu et al.
JOURNAL OF CHEMICAL PHYSICS (2007)
Trajectory surface hopping within linear response time-dependent density-functional theory
Enrico Tapavicza et al.
PHYSICAL REVIEW LETTERS (2007)
Electronic density response of liquid water using time-dependent density functional theory
I Tavernelli
PHYSICAL REVIEW B (2006)
Ultrafast two-step process in the non- adiabatic relaxation of the CH2NH2+ molecule
M Barbatti et al.
MOLECULAR PHYSICS (2006)
Conical intersections and double excitations in time-dependent density functional theory
BG Levine et al.
MOLECULAR PHYSICS (2006)
Molecular dynamics in electronically excited states using time-dependent density functional theory
I Tavernelli et al.
MOLECULAR PHYSICS (2005)
Analytic evaluation of nonadiabatic coupling terms at the MR-CI level. II. Minima on the crossing seam: Formaldehyde and the photodimerization of ethylene
M Dallos et al.
JOURNAL OF CHEMICAL PHYSICS (2004)
Analytic evaluation of nonadiabatic coupling terms at the MR-CI level. I. Formalism
H Lischka et al.
JOURNAL OF CHEMICAL PHYSICS (2004)
A global investigation of excited state surfaces within time-dependent density-functional response theory
M Wanko et al.
JOURNAL OF CHEMICAL PHYSICS (2004)
Self-consistent density matrix algorithm for electronic structure and excitations of molecules and aggregates
S Mukamel et al.
JOURNAL OF CHEMICAL PHYSICS (2003)
Time dependent density functional theory study of charge-transfer and intramolecular electronic excitations in acetone-water systems
L Bernasconi et al.
JOURNAL OF CHEMICAL PHYSICS (2003)
QM/MM Car-Parrinello molecular dynamics study of the solvent effects on the ground state and on the first excited singlet state of acetone in water
UF Röhrig et al.
CHEMPHYSCHEM (2003)
Long-range charge-transfer excited states in time-dependent density functional theory require non-local exchange
A Dreuw et al.
JOURNAL OF CHEMICAL PHYSICS (2003)
Quasiparticle density-matrix representation of nonlinear time-dependent density-functional response functions
O Berman et al.
PHYSICAL REVIEW A (2003)
Excited state nuclear forces from the Tamm-Dancoff approximation to time-dependent density functional theory within the plane wave basis set framework
J Hutter
JOURNAL OF CHEMICAL PHYSICS (2003)
Excitations in time-dependent density-functional theory
H Appel et al.
PHYSICAL REVIEW LETTERS (2003)
Resonant nonlinear polarizabilities in the time-dependent density functional theory
S Tretiak et al.
JOURNAL OF CHEMICAL PHYSICS (2003)
Adiabatic time-dependent density functional methods for excited state properties
F Furche et al.
JOURNAL OF CHEMICAL PHYSICS (2002)
Non-adiabatic couplings by time-dependent density functional theory
R Baer
CHEMICAL PHYSICS LETTERS (2002)
Density matrix analysis and simulation of electronic excitations in conjugated and aggregated molecules
S Tretiak et al.
CHEMICAL REVIEWS (2002)
Nonadiabatic Car-Parrinello molecular dynamics
NL Doltsinis et al.
PHYSICAL REVIEW LETTERS (2002)
Electronic excitations: density-functional versus many-body Green's-function approaches
G Onida et al.
REVIEWS OF MODERN PHYSICS (2002)
On the density matrix based approach to time-dependent density functional response theory
F Furche
JOURNAL OF CHEMICAL PHYSICS (2001)
Many-body diagrammatic expansion in a Kohn-Sham basis: Implications for time-dependent density functional theory of excited states
IV Tokatly et al.
PHYSICAL REVIEW LETTERS (2001)
Excitation energies of dissociating H2:: A problematic case for the adiabatic approximation of time-dependent density functional theory
OV Gritsenko et al.
JOURNAL OF CHEMICAL PHYSICS (2000)
Charge-transfer correction for improved time-dependent local density approximation excited-state potential energy curves:: Analysis within the two-level model with illustration for H2 and LiH
ME Casida et al.
JOURNAL OF CHEMICAL PHYSICS (2000)
Ab initio multiple spawning:: Photochemistry from first principles quantum molecular dynamics
M Ben-Nun et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2000)
Density-matrix representation of nonadiabatic couplings in time-dependent density functional (TDDFT) theories
V Chernyak et al.
JOURNAL OF CHEMICAL PHYSICS (2000)