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

Accurate ab initio potential energy curves for the classic Li–F ionic-covalent interaction by extrapolation to the complete basis set limit and modeling of the radial nonadiabatic coupling

(2009) A. J. C. Varandas   JOURNAL OF CHEMICAL PHYSICS

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

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

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

Analytic evaluation of the nonadiabatic coupling vector between excited states using equation-of-motion coupled-cluster theory

(2009) Attila Tajti et al.   JOURNAL OF CHEMICAL PHYSICS

Förster Energy Transfer and Davydov Splittings in Time-Dependent Density Functional Theory: Lessons from 2-Pyridone Dimer

(2009) Espen Sagvolden et al.   Journal of Chemical Theory and Computation

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

Charge Transfer, Double and Bond-Breaking Excitations with Time-Dependent Density Matrix Functional Theory

(2008) K. J. H. Giesbertz et al.   PHYSICAL REVIEW LETTERS