Literature DB >> 26230809

Strongly Constrained and Appropriately Normed Semilocal Density Functional.

Jianwei Sun1, Adrienn Ruzsinszky1, John P Perdew1,2.   

Abstract

The ground-state energy, electron density, and related properties of ordinary matter can be computed efficiently when the exchange-correlation energy as a functional of the density is approximated semilocally. We propose the first meta-generalized-gradient approximation (meta-GGA) that is fully constrained, obeying all 17 known exact constraints that a meta-GGA can. It is also exact or nearly exact for a set of "appropriate norms," including rare-gas atoms and nonbonded interactions. This strongly constrained and appropriately normed meta-GGA achieves remarkable accuracy for systems where the exact exchange-correlation hole is localized near its electron, and especially for lattice constants and weak interactions.

Entities:  

Year:  2015        PMID: 26230809     DOI: 10.1103/PhysRevLett.115.036402

Source DB:  PubMed          Journal:  Phys Rev Lett        ISSN: 0031-9007            Impact factor:   9.161


  113 in total

1.  Understanding band gaps of solids in generalized Kohn-Sham theory.

Authors:  John P Perdew; Weitao Yang; Kieron Burke; Zenghui Yang; Eberhard K U Gross; Matthias Scheffler; Gustavo E Scuseria; Thomas M Henderson; Igor Ying Zhang; Adrienn Ruzsinszky; Haowei Peng; Jianwei Sun; Egor Trushin; Andreas Görling
Journal:  Proc Natl Acad Sci U S A       Date:  2017-03-06       Impact factor: 11.205

2.  Accurate first-principles structures and energies of diversely bonded systems from an efficient density functional.

Authors:  Jianwei Sun; Richard C Remsing; Yubo Zhang; Zhaoru Sun; Adrienn Ruzsinszky; Haowei Peng; Zenghui Yang; Arpita Paul; Umesh Waghmare; Xifan Wu; Michael L Klein; John P Perdew
Journal:  Nat Chem       Date:  2016-06-13       Impact factor: 24.427

3.  Signatures of a liquid-liquid transition in an ab initio deep neural network model for water.

Authors:  Thomas E Gartner; Linfeng Zhang; Pablo M Piaggi; Roberto Car; Athanassios Z Panagiotopoulos; Pablo G Debenedetti
Journal:  Proc Natl Acad Sci U S A       Date:  2020-10-02       Impact factor: 11.205

4.  Competing stripe and magnetic phases in the cuprates from first principles.

Authors:  Yubo Zhang; Christopher Lane; James W Furness; Bernardo Barbiellini; John P Perdew; Robert S Markiewicz; Arun Bansil; Jianwei Sun
Journal:  Proc Natl Acad Sci U S A       Date:  2019-12-16       Impact factor: 11.205

5.  Properties of real metallic surfaces: Effects of density functional semilocality and van der Waals nonlocality.

Authors:  Abhirup Patra; Jefferson E Bates; Jianwei Sun; John P Perdew
Journal:  Proc Natl Acad Sci U S A       Date:  2017-10-17       Impact factor: 11.205

6.  Doubly hybrid density functionals that correctly describe both density and energy for atoms.

Authors:  Neil Qiang Su; Zhenyu Zhu; Xin Xu
Journal:  Proc Natl Acad Sci U S A       Date:  2018-02-14       Impact factor: 11.205

7.  Electronic structure of dense solid oxygen from insulator to metal investigated with X-ray Raman scattering.

Authors:  Hiroshi Fukui; Le The Anh; Masahiro Wada; Nozomu Hiraoka; Toshiaki Iitaka; Naohisa Hirao; Yuichi Akahama; Tetsuo Irifune
Journal:  Proc Natl Acad Sci U S A       Date:  2019-10-09       Impact factor: 11.205

8.  Psi4 1.4: Open-source software for high-throughput quantum chemistry.

Authors:  Daniel G A Smith; Lori A Burns; Andrew C Simmonett; Robert M Parrish; Matthew C Schieber; Raimondas Galvelis; Peter Kraus; Holger Kruse; Roberto Di Remigio; Asem Alenaizan; Andrew M James; Susi Lehtola; Jonathon P Misiewicz; Maximilian Scheurer; Robert A Shaw; Jeffrey B Schriber; Yi Xie; Zachary L Glick; Dominic A Sirianni; Joseph Senan O'Brien; Jonathan M Waldrop; Ashutosh Kumar; Edward G Hohenstein; Benjamin P Pritchard; Bernard R Brooks; Henry F Schaefer; Alexander Yu Sokolov; Konrad Patkowski; A Eugene DePrince; Uğur Bozkaya; Rollin A King; Francesco A Evangelista; Justin M Turney; T Daniel Crawford; C David Sherrill
Journal:  J Chem Phys       Date:  2020-05-14       Impact factor: 3.488

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.  Self-interaction error overbinds water clusters but cancels in structural energy differences.

Authors:  Kamal Sharkas; Kamal Wagle; Biswajit Santra; Sharmin Akter; Rajendra R Zope; Tunna Baruah; Koblar A Jackson; John P Perdew; Juan E Peralta
Journal:  Proc Natl Acad Sci U S A       Date:  2020-05-11       Impact factor: 11.205

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