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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… (More)
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Topic mentions per year

2003-2017
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Related topics

Related topics

6 relations
Computational chemistryElectronic densityElectronic structureKohn–Sham equations
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Broader (1)

Density functional theory

Related mentions per year

Related mentions per year

1951-2018
1960198020002020
Orbital-free density functional theory
Density functional theory
Computational chemistry
Electronic structure
Electronic density
Kohn–Sham equations

Papers overview

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2015
2015
Introducing PROFESS 3.0: An advanced program for orbital-free density functional theory molecular dynamics simulations
Orbital-free density functional theory (OFDFT) is a linear-scaling first-principles quantum mechanics method used to calculate… (More)
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2014
2014
Orbital-Free Density Functional Theory Implementation with the Projector Augmented-Wave Method
We present a computational scheme for orbital-free density functional theory (OFDFT) that simultaneously provides access to all… (More)
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2012
2012
Higher-order adaptive finite-element methods for orbital-free density functional theory
In the present work, we study various numerical aspects of higher-order finite-element discretizations of the non-linear saddle… (More)
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2012
2012
Preconditioners and Electron Density Optimization in Orbital-Free Density Functional Theory
Orbital-free density functional theory (OFDFT) is a quantum mechanical method in which the energy of a material depends only on… (More)
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2012
2012
Density-decomposed orbital-free density functional theory for covalently bonded molecules and materials
We propose a density decomposition scheme using a Wang-Govind-Carter(WGC-) based kinetic energy density functional (KEDF) to… (More)
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2010
2010
Introducing PROFESS 2.0: A parallelized, fully linear scaling program for orbital-free density functional theory calculations
In most cases authors are permitted to post their version of the article (e.g. in Word or Tex form) to their personal website or… (More)
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2009
2009
Orbital-free density functional theory simulations of dislocations in aluminum
This article may be used for research, teaching and private study purposes. Any substantial or systematic reproduction… (More)
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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… (More)
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2008
2008
Introducing PROFESS: A new program for orbital-free density functional theory calculations
Article history: Received 19 April 2008 Received in revised form 2 June 2008 Accepted 15 July 2008 Available online 19 July 2008… (More)
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2007
2007
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 nonperiodic setting using the finite… (More)
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