Literature DB >> 18517979

Restoring the density-gradient expansion for exchange in solids and surfaces.

John P Perdew1, Adrienn Ruzsinszky, Gábor I Csonka, Oleg A Vydrov, Gustavo E Scuseria, Lucian A Constantin, Xiaolan Zhou, Kieron Burke.   

Abstract

Popular modern generalized gradient approximations are biased toward the description of free-atom energies. Restoration of the first-principles gradient expansion for exchange over a wide range of density gradients eliminates this bias. We introduce a revised Perdew-Burke-Ernzerhof generalized gradient approximation that improves equilibrium properties of densely packed solids and their surfaces.

Year:  2008        PMID： 18517979     DOI： 10.1103/PhysRevLett.100.136406

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


  378 in total

1.  Magnetoelectric coupling of domains, domain walls and vortices in a multiferroic with independent magnetic and electric order.

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Journal:  Nat Commun       Date:  2021-05-25       Impact factor: 14.919

2.  Performance of the M11-L density functional for bandgaps and lattice constants of unary and binary semiconductors.

Authors:  Roberto Peverati; Donald G Truhlar
Journal:  J Chem Phys       Date:  2012-04-07       Impact factor: 3.488

3.  Accurate surface and adsorption energies from many-body perturbation theory.

Authors:  L Schimka; J Harl; A Stroppa; A Grüneis; M Marsman; F Mittendorfer; G Kresse
Journal:  Nat Mater       Date:  2010-07-25       Impact factor: 43.841

4.  Generalized gradient approximation model exchange holes for range-separated hybrids.

Authors:  Thomas M Henderson; Benjamin G Janesko; Gustavo E Scuseria
Journal:  J Chem Phys       Date:  2008-05-21       Impact factor: 3.488

5.  Modeling nuclear volume isotope effects in crystals.

Authors:  Edwin A Schauble
Journal:  Proc Natl Acad Sci U S A       Date:  2013-05-06       Impact factor: 11.205

6.  Deterministic switching of ferromagnetism at room temperature using an electric field.

Authors:  J T Heron; J L Bosse; Q He; Y Gao; M Trassin; L Ye; J D Clarkson; C Wang; Jian Liu; S Salahuddin; D C Ralph; D G Schlom; J Iñiguez; B D Huey; R Ramesh
Journal:  Nature       Date:  2014-12-18       Impact factor: 49.962

7.  Semilocal density functional obeying a strongly tightened bound for exchange.

Authors:  Jianwei Sun; John P Perdew; Adrienn Ruzsinszky
Journal:  Proc Natl Acad Sci U S A       Date:  2015-01-05       Impact factor: 11.205

8.  Electrical conductivity of SiO2 at extreme conditions and planetary dynamos.

Authors:  Roberto Scipioni; Lars Stixrude; Michael P Desjarlais
Journal:  Proc Natl Acad Sci U S A       Date:  2017-08-07       Impact factor: 11.205

9.  Isothermal pressure-derived metastable states in 2D hybrid perovskites showing enduring bandgap narrowing.

Authors:  Gang Liu; Jue Gong; Lingping Kong; Richard D Schaller; Qingyang Hu; Zhenxian Liu; Shuai Yan; Wenge Yang; Constantinos C Stoumpos; Mercouri G Kanatzidis; Ho-Kwang Mao; Tao Xu
Journal:  Proc Natl Acad Sci U S A       Date:  2018-07-23       Impact factor: 11.205

10.  Interface-mediated noble metal deposition on transition metal dichalcogenide nanostructures.

Authors:  Yifan Sun; Yuanxi Wang; Jamie Y C Chen; Kazunori Fujisawa; Cameron F Holder; Jeffery T Miller; Vincent H Crespi; Mauricio Terrones; Raymond E Schaak
Journal:  Nat Chem       Date:  2020-02-24       Impact factor: 24.427
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