Role of exchange in density-functional theory for weakly interacting systems: Quantum Monte Carlo analysis of electron density and interaction energy
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Kanai-2009-Role of exchange in.pdf
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Author(s)
Grossman, Jeffrey C.
Kanai, Yosuke
Date Issued
September 2009
Journal
Physical Review A
Publisher
American Physical Society
Citation
Kanai, Yosuke , and Jeffrey C. Grossman. “Role of exchange in density-functional theory for weakly interacting systems: Quantum Monte Carlo analysis of electron density and interaction energy.” Physical Review A 80.3 (2009): 032504. © 2009 The American Physical Society.
Version
Final published version
Abstract
We analyze the density-functional theory (DFT) description of weak interactions by employing diffusion and reptation quantum Monte Carlo (QMC) calculations, for a set of benzene-molecule complexes. While the binding energies depend significantly on the exchange-correlation approximation employed for DFT calculations, QMC calculations show that the electron density is accurately described within DFT, including the quantitative features in the reduced density gradient. We elucidate how the enhancement of the exchange-energy density at a large reduced density gradient plays a critical role in obtaining accurate DFT description of weakly interacting systems.
MIT Department
Massachusetts Institute of Technology. Department of Materials Science and Engineering
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Article is made available in accordance with the publisher's policy and may be subject to US copyright law. Please refer to the publisher's site for terms of use.
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DOI of Published Version
http://dx.doi.org/10.1103/PhysRevA.80.032504
