Perspective: Fifty years of density-functional theory in chemical physics.
@article{Becke2014PerspectiveFY, title={Perspective: Fifty years of density-functional theory in chemical physics.}, author={Axel D. Becke}, journal={The Journal of chemical physics}, year={2014}, volume={140 18}, pages={ 18A301 } }
Since its formal inception in 1964-1965, Kohn-Sham density-functional theory (KS-DFT) has become the most popular electronic structure method in computational physics and chemistry. Its popularity stems from its beautifully simple conceptual framework and computational elegance. The rise of KS-DFT in chemical physics began in earnest in the mid 1980s, when crucial developments in its exchange-correlation term gave the theory predictive power competitive with well-developed wave-function methods…
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References
SHOWING 1-10 OF 219 REFERENCES
Developing the random phase approximation into a practical post-Kohn-Sham correlation model.
- PhysicsThe Journal of chemical physics
- 2008
A physically appealing reformulation of the RPA correlation model is developed that substantially reduces its computational complexity and may become the long-sought robust and efficient zero order post-Kohn-Sham correlation model.
Electron correlation methods based on the random phase approximation
- ChemistryTheoretical Chemistry Accounts
- 2012
In the past decade, the random phase approximation (RPA) has emerged as a promising post-Kohn–Sham method to treat electron correlation in molecules, surfaces, and solids. In this review, we explain…
Ab initio DFT and its role in electronic structure theory
- Chemistry
- 2010
Today's electronic structure theory depends equally upon density functional theory (DFT) and wavefunction theory (WFT). The interconnections between the two has long been of interest, but has not…
Meta-generalized gradient approximation: explanation of a realistic nonempirical density functional.
- PhysicsThe Journal of chemical physics
- 2004
It is suggested that satisfaction of additional exact constraints on higher rungs of a ladder of density functional approximations can lead to further progress in the meta-GGA.
Exchange and correlation in atoms, molecules, and solids by the spin-density-functional formalism
- Physics
- 1976
The aim of this paper is to advocate the usefulness of the spin-density-functional (SDF) formalism. The generalization of the Hohenberg-Kohn-Sham scheme to and SDF formalism is presented in its…
Global Hybrid Functionals: A Look at the Engine under the Hood
- Chemistry
- 2010
Global hybrids, which add a typically modest fraction of the exact exchange energy to a complement of semilocal exchange−correlation energy, are among the most widely used density functionals in…
Comparison of the performance of exact-exchange-based density functional methods.
- ChemistryThe Journal of chemical physics
- 2012
This study reports a self-consistent RI implementation of the PSTS functional, and implements the Mori-Sanchez-Cohen-Yang-2 (MCY2) functional, a recent DFT method that includes full exact exchange and is found to be the only functional that yields qualitatively correct dissociation curves for two-center symmetric radicals like He(2)(+).
Efficient construction of exchange and correlation potentials by inverting the Kohn-Sham equations.
- ChemistryThe Journal of chemical physics
- 2013
Given a set of canonical Kohn-Sham orbitals, orbital energies, and an external potential for a many-electron system, one can invert the Kohn-Sham equations in a single step to obtain the…
Accurate calculation and modeling of the adiabatic connection in density functional theory.
- Physics, ChemistryThe Journal of chemical physics
- 2010
The AC integrands in the present work are recommended as a basis for further work, generating functionals that avoid spurious error cancellations between exchange and correlation energies and give good accuracy for the range of densities and types of correlation contained in the systems studied here.
How tight is the Lieb-Oxford bound?
- PhysicsThe Journal of chemical physics
- 2007
A survey of available exact or near-exact data on xc energies of atoms, ions, molecules, solids, and some model Hamiltonians finds all physically realistic density distributions investigated are consistent with the tighter limit C<or=1.68.