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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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Papers overview

Semantic Scholar uses AI to extract papers important to this topic.
2015
2015
We propose a density functional theory of Thomas–Fermi–Dirac–von Weizsäcker type to describe the response of a single layer of… 
2015
2015
The Euler equation of the orbital-free density functional theory is formulated with the specific Shannon and Fisher information… 
2012
2012
Orbital-free density functional theory (OFDFT) is a quantum mechanical method in which the energy of a material depends only on… 
2011
2011
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
We propose a nonlocal kinetic energy density functional (KEDF) for semiconductors based on the expected asymptotic behavior of… 
2009
2009
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
We give here an overview of the orbital-free density functional theory that is used for modeling atoms and molecules. We review… 
2008
2008
Orbital-free density functional theory OF-DFT is a firstprinciples quantum mechanics method that can be formulated to scale… 
2006
2006
We consider the Thomas-Fermi-von Weizsacker energy functional, with the Wang-Teter correction, and present an efficient real… 
2005
2005
We introduce the orbital-free density functional theory local quasi-continuum\linebreak (OFDFT-LQC) method: a first-principles…