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

Journal Article · · Physical Review. B, Condensed Matter and Materials Physics
; ; ; ;

Research Organization:
Energy Frontier Research Centers (EFRC) (United States). Center for Electrical Energy Storage (CEES)
Sponsoring Organization:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
DOE Contract Number:
AC02-06CH11357
OSTI ID:
1382041
Journal Information:
Physical Review. B, Condensed Matter and Materials Physics, Vol. 87, Issue 7; Related Information: CEES partners with Argonne National Laboratory (lead); University of Illinois, Urbana-Champaign; Northwest University; ISSN 1098-0121
Publisher:
American Physical Society (APS)
Country of Publication:
United States
Language:
English

References (27)

Generalized Gradient Approximation Made Simple journal October 1996
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
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
Selection bias in gene extraction on the basis of microarray gene-expression data journal April 2002
Self-interaction correction to density-functional approximations for many-electron systems journal May 1981
A periodic DFT study of the activation of O2 by Au nanoparticles on α-Fe2O3 journal January 2011
Origin of the Overpotential for Oxygen Reduction at a Fuel-Cell Cathode journal November 2004
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
First-principles aluminum database: Energetics of binary Al alloys and compounds journal April 2006
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

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Related Subjects

energy storage (including batteries and capacitors)
charge transport
materials and chemistry by design
synthesis (novel materials)