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Orbital-free density functional theory
In computational chemistry, orbital-free density functional theory is a quantum mechanical approach to electronic structure determination which is…
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Broader (2)
Computational chemistry
Density functional theory
Electronic density
Electronic structure
Kohn–Sham equations
Thomas–Fermi model
Papers overview
Semantic Scholar uses AI to extract papers important to this topic.
2015
2015
Orbital-Free Density Functional Theory of Out-of-Plane Charge Screening in Graphene
Jianfeng Lu
,
Vitaly Moroz
,
C. Muratov
Journal of nonlinear science
2015
Corpus ID: 29598675
We propose a density functional theory of Thomas–Fermi–Dirac–von Weizsäcker type to describe the response of a single layer of…
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2015
2015
Fisher and Shannon information in orbital-free density functional theory
Á. Nagy
2015
Corpus ID: 67814005
The Euler equation of the orbital-free density functional theory is formulated with the specific Shannon and Fisher information…
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2012
2012
Preconditioners and Electron Density Optimization in Orbital-Free Density Functional Theory
Linda Hung
,
Chen Huang
,
E. Carter
2012
Corpus ID: 16709879
Orbital-free density functional theory (OFDFT) is a quantum mechanical method in which the energy of a material depends only on…
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2011
2011
Unconventional Approach to Orbital-Free Density Functional Theory Derived from a Model of Extended Electrons
W. Hofer
2011
Corpus ID: 55963806
An equation proposed by Levy, Perdew and Sahni (Phys. Rev. A 30:2745, 1984) is an orbital-free formulation of density functional…
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Highly Cited
2010
Highly Cited
2010
Nonlocal orbital-free kinetic energy density functional for semiconductors
Chen Huang
,
E. Carter
2010
Corpus ID: 11816517
We propose a nonlocal kinetic energy density functional (KEDF) for semiconductors based on the expected asymptotic behavior of…
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2009
2009
Orbital-free density functional theory simulations of dislocations in aluminum
Ilgyou Shin
,
A. Ramasubramaniam
,
Chen Huang
,
Linda Hung
,
E. Carter
2009
Corpus ID: 18794470
The core structure of screw and edge dislocations in fcc Al was investigated using orbital-free density functional theory (OF-DFT…
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Review
2008
Review
2008
Orbital-Free Density Functional Theory for Molecular Structure Calculations
Huajie Chen
,
Aihui Zhou
2008
Corpus ID: 7337015
We give here an overview of the orbital-free density functional theory that is used for modeling atoms and molecules. We review…
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2008
2008
Analytic form for a nonlocal kinetic energy functional with a density-dependent kernel for orbital-free density functional theory under periodic and Dirichlet boundary conditions
G. Ho
,
Vincent L. Lignères
,
E. Carter
2008
Corpus ID: 15791370
Orbital-free density functional theory OF-DFT is a firstprinciples quantum mechanics method that can be formulated to scale…
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2006
2006
An Efficient Real Space Method for Orbital-Free Density-Functional Theory
C. García-Cervera
2006
Corpus ID: 10981741
We consider the Thomas-Fermi-von Weizsacker energy functional, with the Wang-Teter correction, and present an efficient real…
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2005
2005
Prediction of Dislocation Nucleation During Nanoindentation by the Orbital-Free Density Functional Theory Local Quasi-continuum Method
R. Hayes
,
Matt Fago
,
M. Ortiz
,
E. Carter
Multiscale Modeling & simulation
2005
Corpus ID: 2537193
We introduce the orbital-free density functional theory local quasi-continuum\linebreak (OFDFT-LQC) method: a first-principles…
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