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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

2012

2012

Orbital-free density functional theory (OFDFT) is a quantum mechanical method in which the energy of a material depends only on… Expand

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

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

Highly Cited

2008

Highly Cited

2008

We present PROFESS (PRinceton Orbital-Free Electronic Structure Software), a new software package that performs orbital-free… Expand

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

2005

2005

We introduce the orbital-free density functional theory local quasi-continuum\linebreak (OFDFT-LQC) method: a first-principles… Expand

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