In computational chemistry, orbital-free density functional theory is a quantum mechanical approach to electronic structure determination which is… (More)

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2015

2015

- Mohan Chen, Junchao Xia, +4 authors Emily A. Carter
- Computer Physics Communications
- 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

- Jouko Lehtomäki, Ilja Makkonen, Miguel A. Caro, Ari Harju, Olga Lopez-Acevedo
- The Journal of chemical physics
- 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

- Phani Motamarri, Mrinal Iyer, Jaroslaw Knap, Vikram Gavini
- J. Comput. Physics
- 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

- Linda Hung, Chen Huang, Ilgyou Shin, Gregory S. Ho, Vincent L. Lignères, Emily A. Carter
- Computer Physics Communications
- 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

- Huajie Chen, Aihui Zhou
- 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

- Gregory S. Ho, Vincent L. Lignères, Emily A. Carter
- Computer Physics Communications
- 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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