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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… Expand
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Papers overview

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2015
2015
The Euler equation of the orbital-free density functional theory is formulated with the specific Shannon and Fisher information… Expand
2015
2015
Orbital-free density functional theory (OFDFT) is a linear-scaling first-principles quantum mechanics method used to calculate… Expand
2014
2014
We present an Augmented Lagrangian formulation and its real-space implementation for non-periodic Orbital-Free Density Functional… Expand
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2012
2012
Orbital-free density functional theory (OFDFT) is a quantum mechanical method in which the energy of a material depends only on… Expand
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2011
2011
An equation proposed by Levy, Perdew and Sahni (Phys. Rev. A 30:2745, 1984) is an orbital-free formulation of density functional… Expand
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Highly Cited
2010
Highly Cited
2010
We propose a nonlocal kinetic energy density functional (KEDF) for semiconductors based on the expected asymptotic behavior of… Expand
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Highly Cited
2008
Highly Cited
2008
We present PROFESS (PRinceton Orbital-Free Electronic Structure Software), a new software package that performs orbital-free… Expand
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Highly Cited
2006
Highly Cited
2006
We propose an approach to perform orbital-free density functional theory calculations in a non-periodic setting using the finite… Expand
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2005
2005
We introduce the orbital-free density functional theory local quasi-continuum\linebreak (OFDFT-LQC) method: a first-principles… Expand
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2003
2003
We have used density functional theory in an orbital-free, implementation to calculate the properties of pure fcc Al, hcp and bcc… Expand
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