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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2003-2017
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2015
2015
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
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
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
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
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
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
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
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
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
We propose an approach to perform orbital-free density functional theory calculations in a nonperiodic setting using the finite… (More)
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