Perspective on density functional theory.

By Kieron Burke. Journal of Chemical Physics, 2012

1,642 citations recorded by the source corpus.

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.

Subfields: Atomic and Molecular Physics, and Optics, Materials Chemistry, Physical and Theoretical Chemistry

View Paper: https://www.semanticscholar.org/paper/b048ec9a7798b3ef4198667a64c0b83917504179

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Citations in the corpus

Prediction Errors of Molecular Machine Learning Models Lower than Hybrid DFT Error. (2017, background): “Due to its favorable trade-oﬀ between accuracy and computational cost, Density Functional Theory (DFT) 1,2 is the workhorse of quantum chemistry 3 —despite its well known short-comings regarding spin-states, van der Waals interactions, and chemical reactions.”
OGB-LSC: A Large-Scale Challenge for Machine Learning on Graphs (2021, background): “Density Functional Theory (DFT) is a powerful and widely-used quantum physics calculation that can accurately predict various molecular properties such as the shape of molecules, reactivity, responses by electromagnetic fields (Burke, 2012).”
i-PI: A Python interface for ab initio path integral molecular dynamics simulations (2014, methodology): “Besides the increase in available computer power, these developments have been made possible by an increasingly accurate treatment of the interactions be-tween the atoms, in particular by an explicit treatment of the electronic structure problem [2, 3].”
van der Waals forces in density functional theory: a review of the vdW-DF method (2014, background): “A set of recent perspective papers [9, 10, 229] give a broader overview of the current situation methods and applications in the vdW computation arena.”
Atomistic details of oxide surfaces and surface oxidation: the example of copper and its oxides (2015, background): “Many approximate XC functionals have been developed [31], the most common ones being the local density approximation (LDA) and the generalised gradient approximation (GGA).”
Density functional theory: Its origins, rise to prominence, and future (2015, methodology): “(2)A similar plot is given by Burke (2012) for two popular”
Density functional theory: Foundations reviewed (2014, background): “), above the LDA and GGA rungs [317–319] xc-potential with 105 ‘‘empirical’’ parameters [320,79] 10-parameter GGA/exact-exchange density-functional theory-G2 (GGA-Ge, in short) [321] 21-term TH1 functional [322].”