Literature DB >> 25830374

DFT: A Theory Full of Holes?

Aurora Pribram-Jones1, David A Gross, Kieron Burke.   

Abstract

This article is a rough, quirky overview of both the history and present state of the art of density functional theory. The field is so huge that no attempt to be comprehensive is made. We focus on the underlying exact theory, the origin of approximations, and the tension between empirical and nonempirical approaches. Many ideas are illustrated on the exchange energy and hole. Features unique to this article include how approximations can be systematically derived in a nonempirical fashion and a survey of warm dense matter.

Keywords:  approximations; density functional theory; electronic structure; nonempiricism; semiclassics; warm dense matter

Mesh:

Year:  2015        PMID: 25830374     DOI: 10.1146/annurev-physchem-040214-121420

Source DB:  PubMed          Journal:  Annu Rev Phys Chem        ISSN: 0066-426X            Impact factor:   12.703


  8 in total

1.  Computational Approach to Molecular Catalysis by 3d Transition Metals: Challenges and Opportunities.

Authors:  Konstantinos D Vogiatzis; Mikhail V Polynski; Justin K Kirkland; Jacob Townsend; Ali Hashemi; Chong Liu; Evgeny A Pidko
Journal:  Chem Rev       Date:  2018-10-30       Impact factor: 60.622

2.  Mechanisms, Challenges, and Opportunities of Dual Ni/Photoredox-Catalyzed C(sp2)-C(sp3) Cross-Couplings.

Authors:  Mingbin Yuan; Osvaldo Gutierrez
Journal:  Wiley Interdiscip Rev Comput Mol Sci       Date:  2021-09-21

3.  Evaluation of molecular photophysical and photochemical properties using linear response time-dependent density functional theory with classical embedding: Successes and challenges.

Authors:  WanZhen Liang; Zheng Pei; Yuezhi Mao; Yihan Shao
Journal:  J Chem Phys       Date:  2022-06-07       Impact factor: 4.304

4.  Bypassing the Kohn-Sham equations with machine learning.

Authors:  Felix Brockherde; Leslie Vogt; Li Li; Mark E Tuckerman; Kieron Burke; Klaus-Robert Müller
Journal:  Nat Commun       Date:  2017-10-11       Impact factor: 14.919

5.  Evolution of DFT studies in view of a scientometric perspective.

Authors:  Robin Haunschild; Andreas Barth; Werner Marx
Journal:  J Cheminform       Date:  2016-10-05       Impact factor: 5.514

6.  A comprehensive analysis of the history of DFT based on the bibliometric method RPYS.

Authors:  Robin Haunschild; Andreas Barth; Bernie French
Journal:  J Cheminform       Date:  2019-11-21       Impact factor: 5.514

7.  A Quadratic Pair Atomic Resolution of the Identity Based SOS-AO-MP2 Algorithm Using Slater Type Orbitals.

Authors:  Arno Förster; Mirko Franchini; Erik van Lenthe; Lucas Visscher
Journal:  J Chem Theory Comput       Date:  2020-01-24       Impact factor: 6.006

8.  Thermal excitation signals in the inhomogeneous warm dense electron gas.

Authors:  Zhandos A Moldabekov; Tobias Dornheim; Attila Cangi
Journal:  Sci Rep       Date:  2022-01-20       Impact factor: 4.379

  8 in total

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