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Dispersionless Density Functional Theory
Physical Review Letters, 2009A new density functional (DF) method is proposed for calculations of intermolecular interaction energies. The exchange-correlation functional was optimized in such a way that the method recovers the interaction energies with the dispersion (including exchange-dispersion) component subtracted and therefore our approach is named the dispersionless DF ...
Katarzyna, Pernal +3 more
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Density-functional theory vs density-functional fits
The Journal of Chemical Physics, 2022Kohn–Sham density-functional theory (DFT), the predominant framework for electronic structure computations in chemistry today, has undergone considerable evolution in the past few decades. The earliest DFT approximations were based on uniform electron gas models completely free of empirical parameters. Tremendous improvements were made by incorporating
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Density Cumulant Functional Theory
The Journal of Chemical Physics, 2006Starting point is the energy expectation value as a functional of the one-particle density matrix γ and the two-particle density cumulant λ2. We decompose γ into a best idempotent approximation κ and a correction τ, that is entirely expressible in terms of λ2.
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Density functional theory for superconductors
International Journal of Quantum Chemistry, 1988A density-functional theory for superconductors at arbitrary temperature is described. It leads to equations of the Kohn-Sham type, which incorporate exchange and correlation effects into the Bogoliubov-de Gennes equations for an inhomogeneous superconductor.
, Oliveira, , Gross, , Kohn
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TIME-DEPENDENT DENSITY FUNCTIONAL THEORY
Annual Review of Physical Chemistry, 2003▪ Abstract Time-dependent density functional theory (TDDFT) can be viewed as an exact reformulation of time-dependent quantum mechanics, where the fundamental variable is no longer the many-body wave function but the density. This time-dependent density is determined by solving an auxiliary set of noninteracting Schrödinger equations, the Kohn-Sham ...
M A L, Marques, E K U, Gross
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Relativistic density functional theory
2005In these lectures on relativistic density functional theory I had the choice to provide a kind of survey, or to concentrate on a few specific aspects in greater detail. I chose the first option. In order to give you the opportunity to fill in the (often gory) details, I will distribute a list of references, augmented by suitable comments on the ...
Eberhard Engel, Reiner M. Dreizler
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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
openaire +2 more sources