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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 chemistryDensity functional theory
Electronic densityElectronic structureKohn–Sham equationsThomas–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
We propose a density functional theory of Thomas–Fermi–Dirac–von Weizsäcker type to describe the response of a single layer of… 
2015
2015
Fisher and Shannon information in orbital-free density functional theory
The Euler equation of the orbital-free density functional theory is formulated with the specific Shannon and Fisher information… 
2012
2012
Preconditioners and Electron Density Optimization in Orbital-Free Density Functional Theory
Orbital-free density functional theory (OFDFT) is a quantum mechanical method in which the energy of a material depends only on… 
2011
2011
Unconventional Approach to Orbital-Free Density Functional Theory Derived from a Model of Extended Electrons
An equation proposed by Levy, Perdew and Sahni (Phys. Rev. A 30:2745, 1984) is an orbital-free formulation of density functional… 
Highly Cited
2010
Highly Cited
2010
Nonlocal orbital-free kinetic energy density functional for semiconductors
We propose a nonlocal kinetic energy density functional (KEDF) for semiconductors based on the expected asymptotic behavior of… 
2009
2009
Orbital-free density functional theory simulations of dislocations in aluminum
The core structure of screw and edge dislocations in fcc Al was investigated using orbital-free density functional theory (OF-DFT… 
Review
2008
Review
2008
Orbital-Free Density Functional Theory for Molecular Structure Calculations
We give here an overview of the orbital-free density functional theory that is used for modeling atoms and molecules. We review… 
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
Orbital-free density functional theory OF-DFT is a firstprinciples quantum mechanics method that can be formulated to scale… 
2006
2006
An Efficient Real Space Method for Orbital-Free Density-Functional Theory
We consider the Thomas-Fermi-von Weizsacker energy functional, with the Wang-Teter correction, and present an efficient real… 
2005
2005
Prediction of Dislocation Nucleation During Nanoindentation by the Orbital-Free Density Functional Theory Local Quasi-continuum Method
We introduce the orbital-free density functional theory local quasi-continuum\linebreak (OFDFT-LQC) method: a first-principles… 
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