Literature DB >> 22519306

Perspective on density functional theory.

Kieron Burke1.   

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.

Year:  2012        PMID: 22519306     DOI: 10.1063/1.4704546

Source DB:  PubMed          Journal:  J Chem Phys        ISSN: 0021-9606            Impact factor:   3.488


  60 in total

1.  Transferable pseudoclassical electrons for aufbau of atomic ions.

Authors:  Solen Ekesan; Seyit Kale; Judith Herzfeld
Journal:  J Comput Chem       Date:  2014-04-21       Impact factor: 3.376

2.  Perspective: Quantum mechanical methods in biochemistry and biophysics.

Authors:  Qiang Cui
Journal:  J Chem Phys       Date:  2016-10-14       Impact factor: 3.488

3.  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

4.  Describing strong correlation with fractional-spin correction in density functional theory.

Authors:  Neil Qiang Su; Chen Li; Weitao Yang
Journal:  Proc Natl Acad Sci U S A       Date:  2018-09-10       Impact factor: 11.205

5.  Molecular dynamics simulation and conformational analysis of some catalytically active peptides.

Authors:  Bahareh Honarparvar; Adam A Skelton
Journal:  J Mol Model       Date:  2015-04-01       Impact factor: 1.810

6.  Accurate molecular polarizabilities with coupled cluster theory and machine learning.

Authors:  David M Wilkins; Andrea Grisafi; Yang Yang; Ka Un Lao; Robert A DiStasio; Michele Ceriotti
Journal:  Proc Natl Acad Sci U S A       Date:  2019-02-07       Impact factor: 11.205

7.  A DFT study of the Al₂Cl₆-catalyzed Friedel-Crafts acylation of phenyl aromatic compounds.

Authors:  Sigismund T A G Melissen; Vincent Tognetti; Georges Dupas; Julien Jouanneau; Guillaume Lê; Laurent Joubert
Journal:  J Mol Model       Date:  2013-09-20       Impact factor: 1.810

Review 8.  Photoinduced hydrogen-bonding dynamics.

Authors:  Tian-Shu Chu; Jinmei Xu
Journal:  J Mol Model       Date:  2016-08-04       Impact factor: 1.810

9.  Introductory lecture: when the density of the noninteracting reference system is not the density of the physical system in density functional theory.

Authors:  Ye Jin; Neil Qiang Su; Zehua Chen; Weitao Yang
Journal:  Faraday Discuss       Date:  2020-12-04       Impact factor: 4.008

10.  Separation of CH4, H2S, N2 and CO2 gases using four types of nanoporous graphene cluster model: a quantum chemical investigation.

Authors:  Mina Ghiasi; Parisa Zeinali; Samira Gholami; Mansour Zahedi
Journal:  J Mol Model       Date:  2021-06-14       Impact factor: 1.810

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