skip to main content
DOE PAGES title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Assessment of the Tao-Mo nonempirical semilocal density functional in applications to solids and surfaces

Authors:
; ; ; ;
Publication Date:
Sponsoring Org.:
USDOE
OSTI Identifier:
1339183
Grant/Contract Number:  
FG02-09ER16053
Resource Type:
Publisher's Accepted Manuscript
Journal Name:
Physical Review B
Additional Journal Information:
Journal Name: Physical Review B Journal Volume: 95 Journal Issue: 3; Journal ID: ISSN 2469-9950
Publisher:
American Physical Society
Country of Publication:
United States
Language:
English

Citation Formats

Mo, Yuxiang, Car, Roberto, Staroverov, Viktor N., Scuseria, Gustavo E., and Tao, Jianmin. Assessment of the Tao-Mo nonempirical semilocal density functional in applications to solids and surfaces. United States: N. p., 2017. Web. doi:10.1103/PhysRevB.95.035118.
Mo, Yuxiang, Car, Roberto, Staroverov, Viktor N., Scuseria, Gustavo E., & Tao, Jianmin. Assessment of the Tao-Mo nonempirical semilocal density functional in applications to solids and surfaces. United States. doi:10.1103/PhysRevB.95.035118.
Mo, Yuxiang, Car, Roberto, Staroverov, Viktor N., Scuseria, Gustavo E., and Tao, Jianmin. Thu . "Assessment of the Tao-Mo nonempirical semilocal density functional in applications to solids and surfaces". United States. doi:10.1103/PhysRevB.95.035118.
@article{osti_1339183,
title = {Assessment of the Tao-Mo nonempirical semilocal density functional in applications to solids and surfaces},
author = {Mo, Yuxiang and Car, Roberto and Staroverov, Viktor N. and Scuseria, Gustavo E. and Tao, Jianmin},
abstractNote = {},
doi = {10.1103/PhysRevB.95.035118},
journal = {Physical Review B},
number = 3,
volume = 95,
place = {United States},
year = {2017},
month = {1}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record
DOI: 10.1103/PhysRevB.95.035118

Citation Metrics:
Cited by: 5 works
Citation information provided by
Web of Science

Save / Share:

Works referenced in this record:

Generalized Gradient Approximation Made Simple
journal, October 1996

  • Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
  • Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868
  • DOI: 10.1103/PhysRevLett.77.3865

Calculation of the lattice constant of solids with semilocal functionals
journal, February 2009


Gradient expansion of the exchange energy from second-order density response theory
journal, December 1996


A density functional study of lithium bulk and surfaces
journal, January 1999


Workhorse Semilocal Density Functional for Condensed Matter Physics and Quantum Chemistry
journal, July 2009


Structural and dynamical properties of zinc-blende GaN, AlN, BN, and their (110) surfaces
journal, May 2005


Reply to “Comment on ‘Energy and pressure versus volume:  Equations of state motivated by the stabilized jellium model’ ”
journal, January 2003


Elastic Constants of Silver and Gold
journal, August 1958


Energy band gaps and lattice parameters evaluated with the Heyd-Scuseria-Ernzerhof screened hybrid functional
journal, November 2005

  • Heyd, Jochen; Peralta, Juan E.; Scuseria, Gustavo E.
  • The Journal of Chemical Physics, Vol. 123, Issue 17
  • DOI: 10.1063/1.2085170

Performance of a nonempirical density functional on molecules and hydrogen-bonded complexes
journal, December 2016

  • Mo, Yuxiang; Tian, Guocai; Car, Roberto
  • The Journal of Chemical Physics, Vol. 145, Issue 23
  • DOI: 10.1063/1.4971853

Ice phases under ambient and high pressure: Insights from density functional theory
journal, June 2013


Low temperature elastic constants of potassium
journal, February 1965


Temperature Variation of the Elastic Constants of Cubic Elements. I. Copper
journal, May 1955


Construction of a general semilocal exchange-correlation hole model: Application to nonempirical meta-GGA functionals
journal, September 2013


Ab initio effective core potentials for molecular calculations. Potentials for K to Au including the outermost core orbitals
journal, January 1985

  • Hay, P. Jeffrey; Wadt, Willard R.
  • The Journal of Chemical Physics, Vol. 82, Issue 1, p. 299-310
  • DOI: 10.1063/1.448975

Engineering the Electronic Band Structure for Multiband Solar Cells
journal, January 2011


Finite Elastic Strain of Cubic Crystals
journal, June 1947


Quantum Monte Carlo applied to solids
journal, December 2013


Lattice constants from semilocal density functionals with zero-point phonon correction
journal, January 2012


Erratum: Tests of a ladder of density functionals for bulk solids and surfaces [Phys. Rev. B 69 , 075102 (2004)]
journal, December 2008


Improved hybrid functional for solids: The HSEsol functional
journal, January 2011

  • Schimka, Laurids; Harl, Judith; Kresse, Georg
  • The Journal of Chemical Physics, Vol. 134, Issue 2
  • DOI: 10.1063/1.3524336

Density-Functional Theory for Fractional Particle Number: Derivative Discontinuities of the Energy
journal, December 1982


Prediction Uncertainty of Density Functional Approximations for Properties of Crystals with Cubic Symmetry
journal, December 2014

  • Pernot, Pascal; Civalleri, Bartolomeo; Presti, Davide
  • The Journal of Physical Chemistry A, Vol. 119, Issue 21
  • DOI: 10.1021/jp509980w

Elastic constants of palladium and β -phase palladium hydride between 4 and 300 K
journal, August 1979


Bulk Properties of Transition Metals: A Challenge for the Design of Universal Density Functionals
journal, August 2014

  • Janthon, Patanachai; Luo, Sijie (Andy); Kozlov, Sergey M.
  • Journal of Chemical Theory and Computation, Vol. 10, Issue 9
  • DOI: 10.1021/ct500532v

Jellium surface energy beyond the local-density approximation: Self-consistent-field calculations
journal, January 2001


Elastic Constants of LiF from 4.2°K to 300°K by Ultrasonic Methods
journal, June 1957


Performance on molecules, surfaces, and solids of the Wu-Cohen GGA exchange-correlation energy functional
journal, March 2007


Tests of a ladder of density functionals for bulk solids and surfaces
journal, February 2004


Low‐Temperature Elastic Moduli of Aluminum
journal, February 1964

  • Kamm, G. N.; Alers, G. A.
  • Journal of Applied Physics, Vol. 35, Issue 2
  • DOI: 10.1063/1.1713309

High-Level Correlated Approach to the Jellium Surface Energy, without Uniform-Gas Input
journal, January 2008


Meta-generalized gradient approximation for the exchange-correlation hole with an application to the jellium surface energy
journal, May 2006


Elastic Constants of Magnesium Oxide
journal, February 1971


Assessing the performance of recent density functionals for bulk solids
journal, April 2009


Influence of polytypism on thermal properties of silicon carbide
journal, July 1996


Quantum Monte Carlo calculations of the surface energy of an electron gas
journal, July 2007


Accurate surface energies from first principles
journal, March 2015


Self-Consistent Equations Including Exchange and Correlation Effects
journal, November 1965


Performance of the M11-L density functional for bandgaps and lattice constants of unary and binary semiconductors
journal, April 2012

  • Peverati, Roberto; Truhlar, Donald G.
  • The Journal of Chemical Physics, Vol. 136, Issue 13
  • DOI: 10.1063/1.3698285

Gaussian-basis LDA and GGA calculations for alkali-metal equations of state
journal, May 1998


Increasing Solar Absorption for Photocatalysis with Black Hydrogenated Titanium Dioxide Nanocrystals
journal, January 2011


Chlorine adsorption on the Cu(111) surface
journal, February 2000


Theoretical investigation of Na adsorption on the Al(111) surface
journal, July 1995


Long-Range van der Waals Interaction
journal, July 2013

  • Tao, Jianmin; Perdew, John P.; Ruzsinszky, Adrienn
  • International Journal of Modern Physics B, Vol. 27, Issue 18
  • DOI: 10.1142/S0217979213300119

Energy and pressure versus volume: Equations of state motivated by the stabilized jellium model
journal, May 2001

  • Alchagirov, Alim B.; Perdew, John P.; Boettger, Jonathan C.
  • Physical Review B, Vol. 63, Issue 22
  • DOI: 10.1103/PhysRevB.63.224115

Density-Matrix Expansion for an Effective Nuclear Hamiltonian
journal, May 1972


Predicting Band Gaps with Hybrid Density Functionals
journal, October 2016

  • Garza, Alejandro J.; Scuseria, Gustavo E.
  • The Journal of Physical Chemistry Letters, Vol. 7, Issue 20
  • DOI: 10.1021/acs.jpclett.6b01807

Dynamical screening of van der Waals interactions in nanostructured solids: Sublimation of fullerenes
journal, April 2015

  • Tao, Jianmin; Yang, Jing; Rappe, Andrew M.
  • The Journal of Chemical Physics, Vol. 142, Issue 16
  • DOI: 10.1063/1.4918761

Influence of electron correlations on ground-state properties of III-V semiconductors
journal, February 1997


Elastic Constants of the Alkali Halides at 4.2°K
journal, September 1967


Quantum-mechanical calculation of the solid-state equilibrium MgO+α- Al 2 O 3 MgAl 2 O 4 (spinel) versus pressure
journal, May 1994


Performance of meta-GGA Functionals on General Main Group Thermochemistry, Kinetics, and Noncovalent Interactions
journal, November 2012

  • Hao, Pan; Sun, Jianwei; Xiao, Bing
  • Journal of Chemical Theory and Computation, Vol. 9, Issue 1
  • DOI: 10.1021/ct300868x

Accurate Semilocal Density Functional for Condensed-Matter Physics and Quantum Chemistry
journal, August 2016


Exchange holes in inhomogeneous systems: A coordinate-space model
journal, April 1989


Self-consistent meta-generalized gradient approximation within the projector-augmented-wave method
journal, July 2011


Climbing the Density Functional Ladder: Nonempirical Meta–Generalized Gradient Approximation Designed for Molecules and Solids
journal, September 2003


Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces
journal, April 2008


Compression of MgS TO 54 GPa
journal, May 1994

  • Peiris, Suhithi M.; Campbell, Andrew J.; Heinz, Dion L.
  • Journal of Physics and Chemistry of Solids, Vol. 55, Issue 5
  • DOI: 10.1016/0022-3697(94)90166-X

Ab initio study of high pressure phase transition in GaN
journal, November 1994

  • Pandey, Ravindra; Jaffe, John E.; Harrison, Nicholas M.
  • Journal of Physics and Chemistry of Solids, Vol. 55, Issue 11
  • DOI: 10.1016/0022-3697(94)90221-6

Predicting Energetics of Supramolecular Systems Using the XDM Dispersion Model
journal, August 2015

  • Otero-de-la-Roza, A.; Johnson, Erin R.
  • Journal of Chemical Theory and Computation, Vol. 11, Issue 9
  • DOI: 10.1021/acs.jctc.5b00044

Calculated elastic constants and deformation potentials of cubic SiC
journal, August 1991


Communication: Accurate higher-order van der Waals coefficients between molecules from a model dynamic multipole polarizability
journal, January 2016

  • Tao, Jianmin; Rappe, Andrew M.
  • The Journal of Chemical Physics, Vol. 144, Issue 3
  • DOI: 10.1063/1.4940397

Temperature and pressure dependence of the single-crystal elastic constants of Li 6 and natural lithium
journal, December 1977


Rungs 1 to 4 of DFT Jacob’s ladder: Extensive test on the lattice constant, bulk modulus, and cohesive energy of solids
journal, May 2016

  • Tran, Fabien; Stelzl, Julia; Blaha, Peter
  • The Journal of Chemical Physics, Vol. 144, Issue 20
  • DOI: 10.1063/1.4948636