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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

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2016
2016
Using time-dependent orbital-free density functional theory, we perform quantum mechanical simulations to understand plasmonic… 
2015
2015
The Euler equation of the orbital-free density functional theory is formulated with the specific Shannon and Fisher information… 
2012
2012
We propose a density decomposition scheme using a Wang-Govind-Carter(WGC-) based kinetic energy density functional (KEDF) to… 
2010
2010
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… 
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… 
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… 
2003
2003
We have used density functional theory in an orbital-free, implementation to calculate the properties of pure fcc Al, hcp and bcc…