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Insights into Current Limitations of Density Functional Theory
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TLDR
This work characterized and understood the delocalization error and static correlation error of commonly used approximations of density functional theory through the perspective of fractional charges and fractional spins introduced recently.Abstract:
Density functional theory of electronic structure is widely and successfully applied in simulations throughout engineering and sciences. However, for many predicted properties, there are spectacular failures that can be traced to the delocalization error and static correlation error of commonly used approximations. These errors can be characterized and understood through the perspective of fractional charges and fractional spins introduced recently. Reducing these errors will open new frontiers for applications of density functional theory.read more
Citations
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Revealing noncovalent interactions.
Erin R. Johnson,Shahar Keinan,Paula Mori-Sánchez,Julia Contreras-García,Aron J. Cohen,Weitao Yang +5 more
TL;DR: This work develops an approach to detect noncovalent interactions in real space, based on the electron density and its derivatives, which provides a rich representation of van der Waals interactions, hydrogen bonds, and steric repulsion in small molecules, molecular complexes, and solids.
Journal ArticleDOI
Challenges for density functional theory.
Aron J. Cohen,Aron J. Cohen,Aron J. Cohen,Paula Mori-Sánchez,Paula Mori-Sánchez,Paula Mori-Sánchez,Weitao Yang,Weitao Yang,Weitao Yang +8 more
Journal ArticleDOI
Density functional theory for transition metals and transition metal chemistry
TL;DR: In this article, the authors introduce density functional theory and review recent progress in its application to transition metal chemistry, including local, meta, hybrid, hybrid meta, and range-separated functionals, band theory, software, validation tests, and applications to spin states, magnetic exchange coupling, spectra, structure, reactivity, and solids.
Journal ArticleDOI
Density functional theory: Its origins, rise to prominence, and future
TL;DR: Density functional theory has been spectacularly successful in physics, chemistry, and related fields, and it keeps finding new applications as mentioned in this paper. But it is difficult to apply density functional theory to the real world.
Journal ArticleDOI
Current-induced spin-orbit torques in ferromagnetic and antiferromagnetic systems
Aurelien Manchon,J. Železný,Ioan Mihai Miron,Tomas Jungwirth,Jairo Sinova,André Thiaville,Kevin Garello,Pietro Gambardella +7 more
TL;DR: In this paper, the authors acknowledge support from the EU FET Open RIA Grant No 766566, the Ministry of Education of the Czech Republic Grant No LM2015087 and LNSM-LNSpin.
References
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Journal ArticleDOI
Generalized Gradient Approximation Made Simple
TL;DR: A simple derivation of a simple GGA is presented, in which all parameters (other than those in LSD) are fundamental constants, and only general features of the detailed construction underlying the Perdew-Wang 1991 (PW91) GGA are invoked.
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Density‐functional thermochemistry. III. The role of exact exchange
TL;DR: In this article, a semi-empirical exchange correlation functional with local spin density, gradient, and exact exchange terms was proposed. But this functional performed significantly better than previous functionals with gradient corrections only, and fits experimental atomization energies with an impressively small average absolute deviation of 2.4 kcal/mol.
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Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density
TL;DR: Numerical calculations on a number of atoms, positive ions, and molecules, of both open- and closed-shell type, show that density-functional formulas for the correlation energy and correlation potential give correlation energies within a few percent.
Journal ArticleDOI
Self-Consistent Equations Including Exchange and Correlation Effects
Walter Kohn,L. J. Sham +1 more
TL;DR: In this paper, the Hartree and Hartree-Fock equations are applied to a uniform electron gas, where the exchange and correlation portions of the chemical potential of the gas are used as additional effective potentials.
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Self-interaction correction to density-functional approximations for many-electron systems
John P. Perdew,Alex Zunger +1 more
TL;DR: In this paper, the self-interaction correction (SIC) of any density functional for the ground-state energy is discussed. But the exact density functional is strictly selfinteraction-free (i.e., orbitals demonstrably do not selfinteract), but many approximations to it, including the local spin-density (LSD) approximation for exchange and correlation, are not.