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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 +2 more
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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 +2 more
+4 more sources
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
openaire +1 more source
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
Density functional theory studies of transition metal carbides and nitrides as electrocatalysts
Chemical Society Reviews, 2021Dong Tian, Kongzhai Li, Hua Wang
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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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