Results 341 to 350 of about 2,020,295 (375)

Effect of the damping function in dispersion corrected density functional theory

Journal of Computational Chemistry, 2011
S. Grimme, S. Ehrlich, L. Goerigk
semanticscholar   +1 more source

Density Functional Theory [PDF]

, 1989
The formalism of density-functional theory for electronic structure is reviewed. Simplified proofs of the Hohenberg-Kohn existence theorems are given for ground states by employing the new constrained-search reformulation of density-functional theory. It is brought out that the exact correlation energy is a functional of the Hartree-Fock density.
openaire   +1 more source

Density-functional theory of atoms and molecules

, 1989
R. Parr
semanticscholar   +1 more source

Accurate description of van der Waals complexes by density functional theory including empirical corrections

Journal of Computational Chemistry, 2004
S. Grimme
semanticscholar   +1 more source

Density functional theory

2019
Abstract Density functional theory (DFT) is an alternative to wavefunction methods for solving the many-electron problem and is widely used in chemical physics, condensed matter physics, and materials science due to the conceptual simplicity and computational efficiency.
James W. Furness, Jianwei Sun, Yubo Zhang   +2 more
openaire   +2 more sources

Harmonic Vibrational Frequencies: An Evaluation of Hartree−Fock, Møller−Plesset, Quadratic Configuration Interaction, Density Functional Theory, and Semiempirical Scale Factors

, 1996
Anthony P. Scott and, L. Radom
semanticscholar   +1 more source

Density Functional Theory

2023
Cancès, Eric, Friesecke, Gero
openaire   +1 more source

Density-Functional Theory for Time-Dependent Systems

, 1984
E. Runge, E. Gross
semanticscholar   +1 more source

Density functional theory

2007
A. Hinchliffe, Michael Springborg
openaire   +2 more sources

An efficient implementation of time-dependent density-functional theory for the calculation of excitation energies of large molecules

, 1998
R. Stratmann, G. Scuseria, M. Frisch
semanticscholar   +1 more source