Related references
Note: Only part of the references are listed.Direct calculation of electron transfer parameters through constrained density functional theory
Qin Wu et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2006)
Realistic quantitative descriptions of electron transfer reactions: Diabatic free-energy surfaces from first-principles molecular dynamics
P. H. -L. Sit et al.
PHYSICAL REVIEW LETTERS (2006)
Constrained density functional theory and its application in long-range electron transfer
Qin Wu et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2006)
Accurate magnetic exchange couplings in transition-metal complexes from constrained density-functional theory
I Rudra et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
Rydberg transition frequencies from the local density approximation
A Wasserman et al.
PHYSICAL REVIEW LETTERS (2005)
Direct optimization method to study constrained systems within density-functional theory
Q Wu et al.
PHYSICAL REVIEW A (2005)
Photoisomerization of azobenzene from first-principles constrained density-functional calculations
ML Tiago et al.
JOURNAL OF CHEMICAL PHYSICS (2005)
Dissociation of O2 at Al(111):: The role of spin selection rules -: art. no. 036104
J Behler et al.
PHYSICAL REVIEW LETTERS (2005)
Density functional vertical self-consistent reaction field theory for solvatochromism - Studies of solvent-sensitive dyes
TQ Liu et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2004)
Double excitations within time-dependent density functional theory linear response
NT Maitra et al.
JOURNAL OF CHEMICAL PHYSICS (2004)
Trapping of excitons at chemical defects in polyethylene
D Ceresoli et al.
JOURNAL OF CHEMICAL PHYSICS (2004)
Structural relaxations in electronically excited poly(para-phenylene) -: art. no. 116401
E Artacho et al.
PHYSICAL REVIEW LETTERS (2004)
Lack of Hohenberg-Kohn theorem for excited states
R Gaudoin et al.
PHYSICAL REVIEW LETTERS (2004)
A direct optimization method for calculating density functionals and exchange-correlation potentials from electron densities
Q Wu et al.
JOURNAL OF CHEMICAL PHYSICS (2003)
Current density in exchange-correlation functionals: Application to atomic states
AD Becke
JOURNAL OF CHEMICAL PHYSICS (2002)
A geometric approach to direct minimization
T Van Voorhis et al.
MOLECULAR PHYSICS (2002)
Asymptotic correction approach to improving approximate exchange-correlation potentials: Time-dependent density-functional theory calculations of molecular excitation spectra
ME Casida et al.
JOURNAL OF CHEMICAL PHYSICS (2000)
Proper treatment of symmetries and excited states in a computationally tractable Kohn-Sham method
A Görling
PHYSICAL REVIEW LETTERS (2000)