Second-order nonadiabatic couplings from time-dependent density functional theory: Evaluation in the immediate vicinity of Jahn-Teller/Renner-Teller intersections

Pseudo Jahn–Teller versus Renner–Teller effects in the instability of linear molecules

(2010) Yang Liu et al.   CHEMICAL PHYSICS

Nonadiabatic coupling vectors for excited states within time-dependent density functional theory in the Tamm–Dancoff approximation and beyond

(2010) Ivano Tavernelli et al.   JOURNAL OF CHEMICAL PHYSICS

First-order nonadiabatic couplings from time-dependent hybrid density functional response theory: Consistent formalism, implementation, and performance

(2010) Robert Send et al.   JOURNAL OF CHEMICAL PHYSICS

Mixed quantum-classical dynamics with time-dependent external fields: A time-dependent density-functional-theory approach

(2010) Ivano Tavernelli et al.   PHYSICAL REVIEW A

Nonadiabatic couplings from the Kohn-Sham derivative matrix: Formulation by time-dependent density-functional theory and evaluation in the pseudopotential framework

(2010) Chunping Hu et al.   PHYSICAL REVIEW A

All-electron calculation of nonadiabatic couplings from time-dependent density functional theory: Probing with the Hartree–Fock exact exchange

(2009) Chunping Hu et al.   JOURNAL OF CHEMICAL PHYSICS

On nonadiabatic coupling vectors in time-dependent density functional theory

(2009) Ivano Tavernelli et al.   JOURNAL OF CHEMICAL PHYSICS

Nonadiabatic coupling vectors within linear response time-dependent density functional theory

(2009) Ivano Tavernelli et al.   JOURNAL OF CHEMICAL PHYSICS

A time-dependent density-functional approach to nonadiabatic electron-nucleus dynamics: formulation and photochemical application

(2009) Hirotoshi Hirai et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Nonadiabatic dynamics within the time dependent density functional theory: Ultrafast photodynamics in pyrazine

(2008) Ute Werner et al.   CHEMICAL PHYSICS

Nonadiabatic electron wavepacket dynamics of molecules in an intense optical field: An ab initio electronic state study

(2008) Takehiro Yonehara et al.   JOURNAL OF CHEMICAL PHYSICS

Phase-space averaging and natural branching of nuclear paths for nonadiabatic electron wavepacket dynamics

(2008) Takehiro Yonehara et al.   JOURNAL OF CHEMICAL PHYSICS

Nonadiabatic couplings from time-dependent density functional theory. II. Successes and challenges of the pseudopotential approximation

(2008) Chunping Hu et al.   JOURNAL OF CHEMICAL PHYSICS

Mixed time-dependent density-functional theory/classical trajectory surface hopping study of oxirane photochemistry

(2008) Enrico Tapavicza et al.   JOURNAL OF CHEMICAL PHYSICS