Results 311 to 320 of about 921,873 (354)

Combining Wave Function Methods with Density Functional Theory for Excited States.

Chemical Reviews, 2018
We review state-of-the-art electronic structure methods based both on wave function theory (WFT) and density functional theory (DFT). Strengths and limitations of both the wave function and density functional based approaches are discussed, and modern ...
Soumen Ghosh, Pragya Verma, C. Cramer, L. Gagliardi, D. Truhlar   +4 more
semanticscholar   +1 more source

Embedding wave function theory in density functional theory

The Journal of Chemical Physics, 2006
We present a framework for embedding a highly accurate coupled-cluster calculation within a larger density functional calculation. We use a perturbative buffer to help insulate the coupled-cluster region from the rest of the system. Regions are defined, not in real space, but in Hilbert space, though connection between the two can be made by spatial ...
openaire   +3 more sources

Density functional theory

1985
The orbital approximation means that an electron is described by a “cloud”, called orbital. In this “cloud” the probability that the electron is just there, depends upon the coordinates x, y and z. Another electron is described by a similar cloud.
Einar Lindholm, L. Åsbrink
openaire   +2 more sources

Density Functional Theory

2022
A density functional theory representation.
openaire   +2 more sources

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 of atoms and molecules

, 1989
R. Parr
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

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 [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

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