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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…