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Orbital-free density functional theory for materials research

Published online by Cambridge University Press:  02 January 2018

William C. Witt ,
Beatriz G. del Rio ,
Johannes M. Dieterich  and
Emily A. Carter
William C. Witt
Affiliation:
Department of Mechanical and Aerospace Engineering, Princeton University, Princeton, New Jersey 08544-5263, USA
Beatriz G. del Rio
Affiliation:
Department of Mechanical and Aerospace Engineering, Princeton University, Princeton, New Jersey 08544-5263, USA
Johannes M. Dieterich
Affiliation:
Department of Mechanical and Aerospace Engineering, Princeton University, Princeton, New Jersey 08544-5263, USA
Emily A. Carter*
Affiliation:
School of Engineering and Applied Science, Princeton University, Princeton, New Jersey 08544-5263, USA
*
a)Address all correspondence to this author. e-mail: eac@princeton.edu
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Abstract

Orbital-free density functional theory (OFDFT) is both grounded in quantum physics and suitable for direct simulation of thousands of atoms. This article describes the application of OFDFT for materials research over roughly the past two decades, highlighting computational studies that would have been impractical (or impossible) to perform with other techniques. In particular, we review the growing body of simulations of solids and liquids that have been conducted with planewave-pseudopotential (or related) techniques. We also provide an updated account of the fundamentals of OFDFT, emphasizing aspects—such as nonlocal density functionals for computing the kinetic energy of noninteracting electrons—that enabled much of the application work. The article concludes with a discussion of the OFDFT frontier, which contains brief descriptions of other topics at the forefront of OFDFT research.

Keywords

electronic structuresimulationnanostructure

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Type
REVIEW
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Journal of Materials Research , Volume 33 , Issue 7: Focus Issue: Advanced Atomistic Algorithms in Materials Science , 13 April 2018 , pp. 777 - 795
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Copyright © Materials Research Society 2017 

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Footnotes

Contributing Editor: Steven D. Kenny

This section of Journal of Materials Research is reserved for papers that are reviews of literature in a given area.

References

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