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Title: Rehabilitation of the Perdew-Burke-Ernzerhof generalized gradient approximation for layered materials

Authors:
;
Publication Date:
Sponsoring Org.:
USDOE
OSTI Identifier:
1344008
Grant/Contract Number:
SC0012575; AC02-05CH11231
Resource Type:
Journal Article: Publisher's Accepted Manuscript
Journal Name:
Physical Review B
Additional Journal Information:
Journal Volume: 95; Journal Issue: 8; Related Information: CHORUS Timestamp: 2017-02-15 22:08:33; Journal ID: ISSN 2469-9950
Publisher:
American Physical Society
Country of Publication:
United States
Language:
English

Citation Formats

Peng, Haowei, and Perdew, John P. Rehabilitation of the Perdew-Burke-Ernzerhof generalized gradient approximation for layered materials. United States: N. p., 2017. Web. doi:10.1103/PhysRevB.95.081105.
Peng, Haowei, & Perdew, John P. Rehabilitation of the Perdew-Burke-Ernzerhof generalized gradient approximation for layered materials. United States. doi:10.1103/PhysRevB.95.081105.
Peng, Haowei, and Perdew, John P. Wed . "Rehabilitation of the Perdew-Burke-Ernzerhof generalized gradient approximation for layered materials". United States. doi:10.1103/PhysRevB.95.081105.
@article{osti_1344008,
title = {Rehabilitation of the Perdew-Burke-Ernzerhof generalized gradient approximation for layered materials},
author = {Peng, Haowei and Perdew, John P.},
abstractNote = {},
doi = {10.1103/PhysRevB.95.081105},
journal = {Physical Review B},
number = 8,
volume = 95,
place = {United States},
year = {Wed Feb 15 00:00:00 EST 2017},
month = {Wed Feb 15 00:00:00 EST 2017}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record at 10.1103/PhysRevB.95.081105

Citation Metrics:
Cited by: 1work
Citation information provided by
Web of Science

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  • We point out a simplifying but mildly inconsistent assumption of the Perdew-Burke-Ernzerhof (PBE) correlation functional, which should be corrected when evaluating the high-density limit of the PBE energy for nonsinglet systems under uniform density scaling. The discussion also concerns high-density limits of all density functionals that use PBE as an ingredient, including the Tao-Perdew-Staroverov-Scuseria (TPSS) approximation. We revisit the nonrelativistic correlation energies of isoelectronic atomic ions in the limit of infinite nuclear charge and explain small discrepancies between the PBE and TPSS values of these limits existing in the literature.
  • The melting temperature (Tm) of ice Ih was determined from constant enthalphy (NPH) Born-Oppenheimer Molecular Dynamics (BOMD) simulations to be 417±3 K for the Perdew-Burke-Ernzerhof (PBE) and 411±4 K for the Becke-Lee-Yang-Parr (BLYP) density functionals using a coexisting ice (Ih)-liquid phase at constant pressures of P = 2,500 and 10,000 bar and a density ρ = 1 g/cm3, respectively. This suggests that ambient condition simulations at ρ = 1 g/cm3 will rather describe a supercooled state that is overstructured when compared to liquid water. This work was supported by the US Department of Energy Office of Basic Energy Sciences' Chemicalmore » Sciences program. Pacific Northwest National Laboratory is operated by Battelle for the US Department of Energy.« less
  • The research described in this product was performed in part in the Environmental Molecular Sciences Laboratory, a national scientific user facility sponsored by the Department of Energy's Office of Biological and Environmental Research and located at Pacific Northwest National Laboratory. Recently, a generalized gradient approximation (GGA) to the density functional, called PBEsol, was optimized (one parameter) against the jellium-surface exchange-correlation energies, and this, in conjunction with changing another parameter to restore the first-principles gradient expansion for exchange, was sufficient to yield accurate lattice constants of solids. Here, we construct a new GGA that has no empirical parameters, that satisfies onemore » more exact constraint than PBEsol, and that performs 20% better for the lattice constants of 18 previously studied solids, although it does not improve on PBEsol for molecular atomization energies (a property that neither functional was designed for). The new GGA is exact through second order, and it is called the second-order generalized gradient approximation (SOGGA). The SOGGA functional also differs from other GGAs in that it enforces a tighter Lieb–Oxford bound. SOGGA and other functionals are compared to a diverse set of lattice constants, bond distances, and energetic quantities for solids and molecules (this includes the first test of the M06-L meta-GGA for solid-state properties). We find that classifying density functionals in terms of the magnitude µ of the second-order coefficient of the density gradient expansion of the exchange functional not only correlates their behavior for predicting lattice constants of solids versus their behavior for predicting small-molecule atomization energies, as pointed out by Perdew and co-workers« less