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

Title: Approaching chemical accuracy with density functional calculations: Diatomic energy corrections

Authors:
; ; ; ;
Publication Date:
Research Org.:
Energy Frontier Research Centers (EFRC) (United States). Center for Electrical Energy Storage (CEES)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1382041
DOE Contract Number:  
AC02-06CH11357
Resource Type:
Journal Article
Journal Name:
Physical Review. B, Condensed Matter and Materials Physics
Additional Journal Information:
Journal Volume: 87; Journal Issue: 7; Related Information: CEES partners with Argonne National Laboratory (lead); University of Illinois, Urbana-Champaign; Northwest University; Journal ID: ISSN 1098-0121
Publisher:
American Physical Society (APS)
Country of Publication:
United States
Language:
English
Subject:
energy storage (including batteries and capacitors), charge transport, materials and chemistry by design, synthesis (novel materials)

Citation Formats

Grindy, Scott, Meredig, Bryce, Kirklin, Scott, Saal, James E., and Wolverton, C. Approaching chemical accuracy with density functional calculations: Diatomic energy corrections. United States: N. p., 2013. Web. doi:10.1103/PhysRevB.87.075150.
Grindy, Scott, Meredig, Bryce, Kirklin, Scott, Saal, James E., & Wolverton, C. Approaching chemical accuracy with density functional calculations: Diatomic energy corrections. United States. doi:10.1103/PhysRevB.87.075150.
Grindy, Scott, Meredig, Bryce, Kirklin, Scott, Saal, James E., and Wolverton, C. Fri . "Approaching chemical accuracy with density functional calculations: Diatomic energy corrections". United States. doi:10.1103/PhysRevB.87.075150.
@article{osti_1382041,
title = {Approaching chemical accuracy with density functional calculations: Diatomic energy corrections},
author = {Grindy, Scott and Meredig, Bryce and Kirklin, Scott and Saal, James E. and Wolverton, C.},
abstractNote = {},
doi = {10.1103/PhysRevB.87.075150},
journal = {Physical Review. B, Condensed Matter and Materials Physics},
issn = {1098-0121},
number = 7,
volume = 87,
place = {United States},
year = {2013},
month = {2}
}

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

Hydrogen storage in calcium alanate: First-principles thermodynamics and crystal structures
journal, February 2007


Projector augmented-wave method
journal, December 1994


Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
journal, July 1996


Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996


From ultrasoft pseudopotentials to the projector augmented-wave method
journal, January 1999


Ab initio molecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium
journal, May 1994


Erratum: Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation
journal, August 1993


Density functional theory for hydrogen storage materials: successes and opportunities
journal, January 2008


Assessment of Gaussian-2 and density functional theories for the computation of enthalpies of formation
journal, January 1997

  • Curtiss, Larry A.; Raghavachari, Krishnan; Redfern, Paul C.
  • The Journal of Chemical Physics, Vol. 106, Issue 3
  • DOI: 10.1063/1.473182

Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation
journal, September 1992


Formation enthalpies by mixing GGA and GGA + U calculations
journal, July 2011


The density functional formalism, its applications and prospects
journal, July 1989


Ab initiomolecular dynamics for liquid metals
journal, January 1993


Simplified generalized-gradient approximation and anharmonicity: Benchmark calculations on molecules
journal, March 1997

  • Patton, David C.; Porezag, Dirk V.; Pederson, Mark R.
  • Physical Review B, Vol. 55, Issue 12
  • DOI: 10.1103/PhysRevB.55.7454

Origin of the Overpotential for Oxygen Reduction at a Fuel-Cell Cathode
journal, November 2004

  • Nørskov, J. K.; Rossmeisl, J.; Logadottir, A.
  • The Journal of Physical Chemistry B, Vol. 108, Issue 46
  • DOI: 10.1021/jp047349j

First-principles study of the stability and electronic structure of metal hydrides
journal, October 2002


Oxidation energies of transition metal oxides within the GGA + U framework
journal, May 2006


Correcting density functional theory for accurate predictions of compound enthalpies of formation: Fitted elemental-phase reference energies
journal, March 2012


Ab initio energetics of La B O 3 ( 001 ) ( B = Mn , Fe, Co, and Ni) for solid oxide fuel cell cathodes
journal, December 2009


Hydrogen in aluminum: First-principles calculations of structure and thermodynamics
journal, April 2004


Thermo-Calc & DICTRA, computational tools for materials science
journal, June 2002


Accuracy of density functional theory in predicting formation energies of ternary oxides from binary oxides and its implication on phase stability
journal, April 2012


Pathways for Oxygen Incorporation in Mixed Conducting Perovskites: A DFT-Based Mechanistic Analysis for (La, Sr)MnO 3−δ
journal, January 2010

  • Mastrikov, Yuri A.; Merkle, Rotraut; Heifets, Eugene
  • The Journal of Physical Chemistry C, Vol. 114, Issue 7
  • DOI: 10.1021/jp909401g