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Restoring the density-gradient expansion for exchange in solids and surfaces.
TLDR
A revised Perdew-Burke-Ernzerhof generalized gradient approximation is introduced that improves equilibrium properties of densely packed solids and their surfaces.
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Generalized Gradient Approximation Made Simple [Phys. Rev. Lett. 77, 3865 (1996)]
For the molecules Be2, F2, and P2 of Table I, the unrestricted Hartree-Fock solution breaks the singlet spin symmetry, even though the density-functional solutions do not. For these broken-symmetry…
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Rationale for mixing exact exchange with density functional approximations
Density functional approximations for the exchange‐correlation energy EDFAxc of an electronic system are often improved by admixing some exact exchange Ex: Exc≊EDFAxc+(1/n)(Ex−EDFAx). This procedure…
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Perspective on density functional theory.
  • K. Burke
  • Chemistry
    The Journal of chemical physics
  • 18 January 2012
TLDR
This perspective reviews some recent progress and ongoing challenges in density functional theory.
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Bypassing the Kohn-Sham equations with machine learning
TLDR
The first molecular dynamics simulation with a machine-learned density functional on malonaldehyde is performed and the authors are able to capture the intramolecular proton transfer process.
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Generalized gradient approximation for solids and their surfaces
Successful modern generalized gradient approximations (GGA's) are biased toward atomic energies. Restoration of the first-principles gradient expansion for the exchange energy over a wide range of…
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Time-dependent density functional theory: past, present, and future.
TLDR
This article discusses how TDDFT is much broader in scope, and yields predictions for many more properties, and discusses some of the challenges involved in making accurate predictions for these properties.
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Derivation of a generalized gradient approximation: The PW91 density functional
Real-space analysis decomposes the exchange-correlation energy of a many-electron system into contributions from all possible interelectronic separations u. The density-gradient expansion of the…
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Double excitations within time-dependent density functional theory linear response.
TLDR
This work derives the exact frequency-dependent kernel when a double excitation mixes with a single excitation, well separated from the other excitations, in the limit that the electron--electron interaction is weak.
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DFT in a nutshell
The purpose of this short essay is to introduce students and other newcomers to the basic ideas and uses of modern electronic density functional theory, including what kinds of approximations are in…
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