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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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Broader (2)

Computational chemistryDensity functional theory
Electronic densityElectronic structureKohn–Sham equationsThomas–Fermi model

Papers overview

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2017
2017
Energetics of intrinsic point defects in aluminium via orbital-free density functional theory
AbstractThe formation and migration energies for various point defects, including vacancies and self-interstitials, in aluminium… Expand
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2015
2015
Orbital-Free Density Functional Theory of Out-of-Plane Charge Screening in Graphene
We propose a density functional theory of Thomas–Fermi–Dirac–von Weizsäcker type to describe the response of a single layer of… Expand
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2014
2014
Augmented Lagrangian formulation of orbital-free density functional theory
We present an Augmented Lagrangian formulation and its real-space implementation for non-periodic Orbital-Free Density Functional… Expand
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2010
2010
Nonlocal orbital-free kinetic energy density functional for semiconductors
We propose a nonlocal kinetic energy density functional KEDF for semiconductors based on the expected asymptotic behavior of its… Expand
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2009
2009
Orbital-free density functional theory simulations of dislocations in aluminum
The core structure of screw and edge dislocations in fcc Al was investigated using orbital-free density functional theory (OF-DFT… Expand
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2008
2008
Introducing PROFESS: A new program for orbital-free density functional theory calculations
We present PROFESS (PRinceton Orbital-Free Electronic Structure Software), a new software package that performs orbital-free… Expand
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Review
2008
Review
2008
Orbital-Free Density Functional Theory for Molecular Structure Calculations
We give here an overview of the orbital-free density functional theory that is used for modeling atoms and molecules. We review… Expand
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2006
2006
Non-periodic finite-element formulation of orbital-free density functional theory
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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2006
2006
An Efficient Real Space Method for Orbital-Free Density-Functional Theory
We consider the Thomas-Fermi-von Weizsacker energy functional, with the Wang-Teter correction, and present an efficient real… Expand
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2003
2003
Orbital-free density functional theory calculations of the properties of Al, Mg and Al–Mg crystalline phases
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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