Results 301 to 310 of about 1,382,098 (332)
Some of the next articles are maybe not open access.
2001
Classical phenomenological description of nucleation is based on the capillarity approximation treating all droplets (clusters) as if they were macroscopic objects characterized by a well defined rigid boundary of radius \(R\) with a bulk liquid density inside \(R\) and bulk vapor density outside \(R\).
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Classical phenomenological description of nucleation is based on the capillarity approximation treating all droplets (clusters) as if they were macroscopic objects characterized by a well defined rigid boundary of radius \(R\) with a bulk liquid density inside \(R\) and bulk vapor density outside \(R\).
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Embedding wave function theory in density functional theory
The Journal of Chemical Physics, 2006We 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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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
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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
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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
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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
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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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