Journal
JOURNAL OF MATERIALS RESEARCH
Volume 33, Issue 7, Pages 777-795Publisher
CAMBRIDGE UNIV PRESS
DOI: 10.1557/jmr.2017.462
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Funding
- National Science Foundation Graduate Research Fellowship Program [1656466]
- Office of Naval Research [N00014-15-1-2218]
- Direct For Education and Human Resources
- Division Of Graduate Education [1656466] Funding Source: National Science Foundation
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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.
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