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

Self-Consistent Equations Including Exchange and Correlation Effects

1965 • 57,451 citations

Inhomogeneous Electron Gas

1964 • 48,242 citations

Density Functional Theory of Atoms and Molecules

1980 • 12,196 citations

Molecular excitation energies to high-lying bound states from time-dependent density-functional response theory: Characterization and correction of the time-dependent local density approximation ionization threshold

1998 • 4,765 citations

A Simplification of the Hartree-Fock Method

1951 • 4,355 citations

Self-Consistent Molecular-Orbital Methods. I. Use of Gaussian Expansions of Slater-Type Atomic Orbitals

1969 • 4,043 citations

Exchange and correlation in atoms, molecules, and solids by the spin-density-functional formalism

1976 • 3,562 citations

Introduction to Nonlinear Optical Effects in Molecules and Polymers

1991 • 2,150 citations

Time-dependent density functional theory within the Tamm–Dancoff approximation

1999 • 1,978 citations

Excitation Energies from Time-Dependent Density-Functional Theory

1996 • 1,559 citations

Recent Advances in Density Functional Methods Part III

2002 • 1,367 citations

Ligand field theory and its applications

2001 • 1,105 citations

The self-consistent field for molecules and solids

1974 • 1,056 citations

Time-Dependent Density-Functional Theory

1990 • 1,054 citations

On the calculation of multiplet energies by the hartree-fock-slater method

1977 • 961 citations

Elements of Quantum Optics

1990 • 940 citations

Dynamic polarizabilities and excitation spectra from a molecular implementation of time-dependent density-functional response theory: N2 as a case study

1996 • 890 citations

Stability analysis for solutions of the closed shell Kohn–Sham equation

1996 • 858 citations

Accurate Electronic Wave Functions for the<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">H</mml:mi></mml:mrow><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>Molecule

1960 • 692 citations

Correlation-energy functional and its high-density limit obtained from a coupling-constant perturbation expansion

1993 • 415 citations

Comment on “Significance of the highest occupied Kohn-Sham eigenvalue”

1997 • 405 citations

Density-functional theory for excited states

1996 • 358 citations

Causality and Symmetry in Time-Dependent Density-Functional Theory

1998 • 269 citations

Excited-state potential energy curves from time-dependent density-functional theory: A cross section of formaldehyde's1A1 manifold

1998 • 201 citations

Density functional theory applied to the excited states of coordination compounds

1994 • 178 citations

Direct SCF direct static-exchange calculations of electronic spectra

1997 • 176 citations

DFT ionization formulas and aDFT perturbation theory for exchange and correlation, through adiabatic connection

1995 • 143 citations

Ab initio adiabatic and diabatic potential-energy curves of the LiH molecule

1992 • 126 citations

Excitation energies from density functional perturbation theory

1997 • 82 citations

Exchange and Correlation Kernels at the Resonance Frequency: Implications for Excitation Energies in Density-Functional Theory

1999 • 61 citations

Application of time-dependent density-functional theory to the Σu−3 first excited state of H2

2000 • 51 citations

Deleted Work

1955 • 0 citations