Literature DB >> 19659225

Workhorse semilocal density functional for condensed matter physics and quantum chemistry.

John P Perdew1, Adrienn Ruzsinszky, Gábor I Csonka, Lucian A Constantin, Jianwei Sun.   

Abstract

Semilocal density functionals for the exchange-correlation energy are needed for large electronic systems. The Tao-Perdew-Staroverov-Scuseria (TPSS) meta-generalized gradient approximation (meta-GGA) is semilocal and usefully accurate, but predicts too-long lattice constants. Recent "GGA's for solids" yield good lattice constants but poor atomization energies of molecules. We show that the construction principle for one of them (restoring the density gradient expansion for exchange over a wide range of densities) can be used to construct a "revised TPSS" meta-GGA with accurate lattice constants, surface energies, and atomization energies for ordinary matter.

Year:  2009        PMID: 19659225     DOI: 10.1103/PhysRevLett.103.026403

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


  27 in total

1.  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

2.  Density Functional Theory Meta GGA Study of Water Adsorption in MIL-53(Cr).

Authors:  Eric Cockayne
Journal:  Powder Diffr       Date:  2019       Impact factor: 1.570

3.  Revised M06-L functional for improved accuracy on chemical reaction barrier heights, noncovalent interactions, and solid-state physics.

Authors:  Ying Wang; Xinsheng Jin; Haoyu S Yu; Donald G Truhlar; Xiao He
Journal:  Proc Natl Acad Sci U S A       Date:  2017-07-24       Impact factor: 11.205

4.  Assessing modern GGA functionals for solids.

Authors:  Frédéric Labat; Eric Brémond; Pietro Cortona; Carlo Adamo
Journal:  J Mol Model       Date:  2012-11-08       Impact factor: 1.810

5.  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

6.  Accurate van der Waals coefficients from density functional theory.

Authors:  Jianmin Tao; John P Perdew; Adrienn Ruzsinszky
Journal:  Proc Natl Acad Sci U S A       Date:  2011-12-28       Impact factor: 11.205

7.  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

8.  FeP(Im)-AB Bonding Energies Evaluated with A Large Number of Density Functionals (P = porphine, Im = imidazole, AB = CO, NO, and O(2)).

Authors:  Meng-Sheng Liao; Ming-Ju Huang; John D Watts
Journal:  Mol Phys       Date:  2011-08-20       Impact factor: 1.962

9.  Iron porphyrins with different imidazole ligands. A theoretical comparative study.

Authors:  Meng-Sheng Liao; Ming-Ju Huang; John D Watts
Journal:  J Phys Chem A       Date:  2010-09-09       Impact factor: 2.781

10.  JDFTx: software for joint density-functional theory.

Authors:  Ravishankar Sundararaman; Kendra Letchworth-Weaver; Kathleen A Schwarz; Deniz Gunceler; Yalcin Ozhabes; T A Arias
Journal:  SoftwareX       Date:  2017-11-14
View more

北京卡尤迪生物科技股份有限公司 © 2022-2023.