Perspective on density functional theory
Top Cited Papers
Open Access
- 17 April 2012
- journal article
- editorial
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 136 (15), 150901
- https://doi.org/10.1063/1.4704546
Abstract
Density functional theory (DFT) is an incredible success story. The low computational cost, combined with useful (but not yet chemical) accuracy, has made DFT a standard technique in most branches of chemistry and materials science. Electronic structure problems in a dazzling variety of fields are currently being tackled. However, DFT has many limitations in its present form: too many approximations, failures for strongly correlated systems, too slow for liquids, etc. This perspective reviews some recent progress and ongoing challenges.Keywords
Funding Information
- NSF (CHE-1112442)
This publication has 107 references indexed in Scilit:
- Assessment of dressed time-dependent density-functional theory for the low-lying valence states of 28 organic chromophoresChemical Physics, 2011
- Potential-functional embedding theory for molecules and materialsThe Journal of Chemical Physics, 2011
- ABINIT: First-principles approach to material and nanosystem propertiesComputer Physics Communications, 2009
- Ab initio molecular simulations with numeric atom-centered orbitalsComputer Physics Communications, 2009
- On the Foundations of Chemical Reactivity TheoryThe Journal of Physical Chemistry A, 2007
- He Conductivity in Cool White Dwarf AtmospheresAstrophysics and Space Science, 2006
- Density-functional theory for ensembles of fractionally occupied states. II. Application to the He atomPhysical Review A, 1988
- Elementary properties of an energy functional of the first-order reduced density matrixThe Journal of Chemical Physics, 1978
- Hohenberg-Kohn theorem for nonlocal external potentialsPhysical Review B, 1975
- Eine statistische Methode zur Bestimmung einiger Eigenschaften des Atoms und ihre Anwendung auf die Theorie des periodischen Systems der ElementeThe European Physical Journal A, 1928