Adiabatic approximation within time-dependent density functional theory using inversion of the ground-state spin-density Kohn–Sham formalism

Spin Density ◽

Ground State ◽

Density Functional ◽

Adiabatic Approximation ◽

Time Dependent ◽

Functional Theory ◽

Ground State Spin ◽

State Spin ◽

Time-dependent density-functional theory beyond the adiabatic approximation: Insights from a two-electron model system

10.1063/1.2406069 ◽

2006 ◽

Vol 125 (23) ◽

pp. 234108 ◽

Cited By ~ 51

Author(s):

C. A. Ullrich

Keyword(s):

Density Functional ◽

Adiabatic Approximation ◽

Model System ◽

Time Dependent ◽

Electron Model ◽

Functional Theory ◽

Excited-state spin-contamination in time-dependent density-functional theory for molecules with open-shell ground states

Journal of Molecular Structure THEOCHEM ◽

10.1016/j.theochem.2009.07.036 ◽

2009 ◽

Vol 914 (1-3) ◽

pp. 60-73 ◽

Cited By ~ 86

Author(s):

Andrei Ipatov ◽

Felipe Cordova ◽

Loïc Joubert Doriol ◽

Mark E. Casida

Keyword(s):

Excited State ◽

Density Functional ◽

Ground States ◽

Open Shell ◽

Time Dependent ◽

Functional Theory ◽

Spin Contamination ◽

State Spin ◽

Valence excitation energies of alkenes, carbonyl compounds, and azabenzenes by time-dependent density functional theory: Linear response of the ground state compared to collinear and noncollinear spin-flip TDDFT with the Tamm-Dancoff approximation

10.1063/1.4798402 ◽

2013 ◽

Vol 138 (13) ◽

pp. 134111 ◽

Cited By ~ 50

Author(s):

Miho Isegawa ◽

Donald G. Truhlar

Keyword(s):

Ground State ◽

Carbonyl Compounds ◽

Linear Response ◽

Density Functional ◽

Time Dependent ◽

Excitation Energies ◽

Functional Theory ◽

Spin Flip ◽

Accurate Ground-State Energies of Solids and Molecules from Time-Dependent Density-Functional Theory

Physical Review Letters ◽

10.1103/physrevlett.112.203001 ◽

2014 ◽

Vol 112 (20) ◽

Cited By ~ 37

Author(s):

Thomas Olsen ◽

Kristian S. Thygesen

Keyword(s):

Ground State ◽

Density Functional ◽

Time Dependent ◽

Functional Theory ◽

Ground State Energies ◽

Treatment of electronic excitations within the adiabatic approximation of time dependent density functional theory

Chemical Physics Letters ◽

10.1016/0009-2614(96)00440-x ◽

1996 ◽

Vol 256 (4-5) ◽

pp. 454-464 ◽

Cited By ~ 3855

Author(s):

Rüdiger Bauernschmitt ◽

Reinhart Ahlrichs

Keyword(s):

Density Functional ◽

Adiabatic Approximation ◽

Time Dependent ◽

Electronic Excitations ◽

Functional Theory ◽

Adiabatic Approximation in Nonperturbative Time-Dependent Density-Functional Theory

Physical Review Letters ◽

10.1103/physrevlett.100.153004 ◽

2008 ◽

Vol 100 (15) ◽

Cited By ~ 107

Author(s):

M. Thiele ◽

E. K. U. Gross ◽

S. Kümmel

Keyword(s):

Density Functional ◽

Adiabatic Approximation ◽

Time Dependent ◽

Functional Theory ◽

TIME-DEPENDENT DENSITY FUNCTIONAL THEORY BEYOND THE ADIABATIC APPROXIMATION

Recent Progress in Many-Body Theories ◽

10.1142/9789812792754_0048 ◽

2000 ◽

Author(s):

G. VIGNALE

Keyword(s):

Density Functional ◽

Adiabatic Approximation ◽

Time Dependent ◽

Functional Theory ◽

Excitation energies from time-dependent density-functional theory beyond the adiabatic approximation

10.1063/1.1756865 ◽

2004 ◽

Vol 121 (1) ◽

pp. 28 ◽

Cited By ~ 56

Author(s):

C. A. Ullrich ◽

Kieron Burke

Keyword(s):

Density Functional ◽

Adiabatic Approximation ◽

Time Dependent ◽

Excitation Energies ◽

Functional Theory ◽

Self-Interaction Correction as a Kohn–Sham Scheme in Ground-State and Time-Dependent Density Functional Theory

Advances In Atomic, Molecular, and Optical Physics ◽

10.1016/bs.aamop.2015.06.006 ◽

2015 ◽

pp. 143-151 ◽

Cited By ~ 4

Author(s):

Stephan Kümmel

Keyword(s):

Ground State ◽

Density Functional ◽

Time Dependent ◽

Functional Theory ◽

Excitation energies of dissociating H2: A problematic case for the adiabatic approximation of time-dependent density functional theory

10.1063/1.1318750 ◽

2000 ◽

Vol 113 (19) ◽

pp. 8478-8489 ◽

Cited By ~ 84

Author(s):

O. V. Gritsenko ◽

S. J. A. van Gisbergen ◽

A. Görling ◽

E. J. Baerends

Keyword(s):

Density Functional ◽

Adiabatic Approximation ◽

Time Dependent ◽

Excitation Energies ◽

Functional Theory ◽

Problematic Case ◽