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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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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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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 +1 more
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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 +1 more
openaire +2 more sources
1994
The subject of quantum chemistry may have reached an impasse. Keeping the discussion to ab initio quantum chemistry we now know how to do very large SCF calculations, thanks to the introduction of the Direct methodology by Almlof[1]. We can also manage to work with good basis sets for such calculations, although I consider that 6–31G* are not good ...
openaire +1 more source
The subject of quantum chemistry may have reached an impasse. Keeping the discussion to ab initio quantum chemistry we now know how to do very large SCF calculations, thanks to the introduction of the Direct methodology by Almlof[1]. We can also manage to work with good basis sets for such calculations, although I consider that 6–31G* are not good ...
openaire +1 more source
Power functional theory for many-body dynamics
Reviews of Modern Physics, 2022Matthias Schmidt
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Computational predictions of energy materials using density functional theory
Nature Reviews Materials, 2016Anubhav Jain +2 more
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Combining Wave Function Methods with Density Functional Theory for Excited States
Chemical Reviews, 2018Soumen Ghosh +2 more
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