Results 331 to 340 of about 2,072,080 (375)

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 ...
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Density functional theory

Physics Today, 1982
What are the energies and wavefunctions of electrons under the influence of nuclei as well as other electrons? If we could solve this general theoretical problem, we would gain a fundamental understanding of a healthy chunk of atomic, molecular and solid-state physics.
Michael Schlüter, Lu Jeu Sham
openaire   +2 more sources

Density functional theory

2013
Contents The Kohn–Sham equations 256 The exchange–correlation energy 257 The exchange–correlation potential 257 Example 30.1: Deriving an exchange–correlation potential 257 Solution of the equations 258
Peter Atkins, Julio de Paula, Ronald Friedman   +2 more
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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.
E. Lindholm, L. Åsbrink
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Density Functional Theory

2016
We present an introduction to Density Functional Theory. We discuss briefly the Kohn–Sham functional, the local density approximation, and some more sophisticated implementations of the theory. We present some computational examples and show how the theory can be used to provide information needed to study electron transport, focusing on the ...
Massimo V. Fischetti, William G. Vandenberghe   +1 more
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

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

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 for Time-Dependent Systems

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