Fluctuation-dissipation theorem density-functional theory

Generalized Gradient Approximation Made Simple

1996 • 177,386 citations

Density-functional thermochemistry. III. The role of exact exchange

1993 • 95,597 citations

Self-Consistent Equations Including Exchange and Correlation Effects

1965 • 57,451 citations

Density-functional exchange-energy approximation with correct asymptotic behavior

1988 • 50,231 citations

Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen

1989 • 29,475 citations

Density-functional approximation for the correlation energy of the inhomogeneous electron gas

1986 • 17,918 citations

Electronic structure calculations on workstation computers: The program system turbomole

1989 • 8,177 citations

Density-Functional Theory for Time-Dependent Systems

1984 • 7,942 citations

A fifth-order perturbation comparison of electron correlation theories

1989 • 7,940 citations

Rationale for mixing exact exchange with density functional approximations

1996 • 5,701 citations

Quantum theory of many-particle systems

1971 • 5,270 citations

Van der Waals Density Functional for General Geometries

2004 • 5,180 citations

Efficient molecular numerical integration schemes

1995 • 2,421 citations

Basis-set convergence of correlated calculations on water

1997 • 2,384 citations

Basis-set convergence in correlated calculations on Ne, N2, and H2O

1998 • 2,073 citations

On the eigenfunctions of many‐particle systems in quantum mechanics

1957 • 1,927 citations

Universal variational functionals of electron densities, first-order density matrices, and natural spin-orbitals and solution of the v -representability problem

1979 • 1,817 citations

Excitation Energies from Time-Dependent Density-Functional Theory

1996 • 1,559 citations

TIME-DEPENDENT DENSITY FUNCTIONAL THEORY

2004 • 1,472 citations

Exchange-correlation potential with correct asymptotic behavior

1994 • 1,418 citations

Electron Correlations at Metallic Densities

1968 • 1,191 citations

Time-Dependent Density-Functional Theory

1990 • 1,054 citations

Local density-functional theory of frequency-dependent linear response

1985 • 1,008 citations

Exchange-correlation energy of a metallic surface: Wave-vector analysis

1977 • 1,000 citations

The exchange-correlation energy of a metallic surface

1975 • 874 citations

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

1996 • 858 citations

Interaction energies of van der Waals and hydrogen bonded systems calculated using density functional theory: Assessing the PW91 model

2001 • 688 citations

A Collective Description of Electron Interactions. I. Magnetic Interactions

1951 • 676 citations

Density functional theory of time-dependent phenomena

2005 • 623 citations

r 12-Dependent terms in the wave function as closed sums of partial wave amplitudes for large l

1985 • 582 citations

van der Waals Energies in Density Functional Theory

1998 • 493 citations

Rates of convergence of the partial-wave expansions of atomic correlation energies

1992 • 485 citations

Molecular tests of the random phase approximation to the exchange-correlation energy functional

2001 • 444 citations

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

1993 • 415 citations

On the density matrix based approach to time-dependent density functional response theory

2001 • 412 citations

Intermolecular dispersion energies from time-dependent density functional theory

2002 • 374 citations

Van der Waals density functional theory with applications

2004 • 324 citations

A density functional theory study of frequency-dependent polarizabilities and Van der Waals dispersion coefficients for polyatomic molecules

1995 • 318 citations

Evaluation of transition state properties by density functional theory

1996 • 291 citations

Describing van der Waals Interaction in diatomic molecules with generalized gradient approximations: The role of the exchange functional

1997 • 288 citations

Short-Range Correlations and Electron-Gas Response Functions

1973 • 262 citations

Computational Photochemistry

2005 • 253 citations

Accurate density functionals: Approaches using the adiabatic-connection fluctuation-dissipation theorem

2002 • 236 citations

Successful Test of a Seamless van der Waals Density Functional

1999 • 197 citations

Improved density functional theory results for frequency-dependent polarizabilities, by the use of an exchange-correlation potential with correct asymptotic behavior

1996 • 194 citations

Potential-energy functions of diatomic molecules of the noble gases I. Like nuclear species

1992 • 179 citations

The Single-Particle Density in Physics and Chemistry

1988 • 172 citations

Density functional for short-range correlation: Accuracy of the random-phase approximation for isoelectronic energy changes

2000 • 147 citations

Dynamical local-field factors and effective interactions in the three-dimensional electron liquid

1994 • 142 citations

The electron—electron cusp condition for the spherical average of the intracule matrix

1976 • 124 citations

Electron correlation energies from scaled exchange-correlation kernels: Importance of spatial versus temporal nonlocality

2000 • 119 citations

Some thoughts about the stability and reliability of commonly used exchange?correlation functionals ? coverage of dynamic and nondynamic correlation effects

2002 • 114 citations

Potential-energy functions of diatomic molecules of the noble gases

1993 • 109 citations

Sensitive Detection of Cold Cesium Molecules Formed on Feshbach Resonances

2003 • 104 citations

Time-Dependent Density Functional Theory beyond Linear Response: An Exchange-Correlation Potential with Memory

1997 • 101 citations

Density Functional Theory Study of Transition-Metal Compounds Containing Metal−Metal Bonds. 1. Molecular Structures of Dinuclear Compounds by Complete Geometry Optimization

1997 • 96 citations

Energy-optimized local exchange-correlation kernel for the electron gas: Application to van der Waals forces

2000 • 90 citations

Exchange-correlation potentials in the adiabatic connection fluctuation-dissipation framework

2003 • 88 citations

Several Theorems in Time-Dependent Density Functional Theory

1999 • 85 citations

Pair distribution function of the spin-polarized electron gas: A first-principles analytic model for all uniform densities

2002 • 82 citations

Surface energy of a bounded electron gas: Analysis of the accuracy of the local-density approximation viaab initioself-consistent-field calculations

1998 • 66 citations

Correlation energies of inhomogeneous many-electron systems

2002 • 58 citations

Excitation energies of molecules by time‐dependent density functional theory based on effective exact exchange Kohn–Sham potentials

2002 • 57 citations

Validation of self-consistent hybrid approaches for the study of transition metal complexes. NiCO and CuCO as case studies

1995 • 56 citations

An exact treatment of the Dirac delta function potential in the Schrödinger equation

1975 • 54 citations

Helium Dimer Interaction Energies from Gaussian Geminal and Orbital Calculations

2004 • 52 citations

Chapter 2 Time-Dependent Density Functional Theoryin Quantum Chemistry

2005 • 52 citations

Metal surface energy: Persistent cancellation of short-range correlation effects beyond the random phase approximation

2003 • 43 citations

Analytic theory of ground-state properties of a three-dimensional electron gas with arbitrary spin polarization

2003 • 31 citations

Static local-field correction from Monte Carlo studies of the homogeneous electron gas

2003 • 15 citations

IMPLICIT DENSITY FUNCTIONALS FOR THE EXCHANGE-CORRELATION ENERGY: DESCRIPTION OF VAN DER WAALS BONDS

2001 • 9 citations