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Thomas–Fermi–Dirac–von Weizsäcker models in finite systems

Chan, Garnet Kin-Lic and Cohen, Aron J. and Handy, Nicholas C. (2001) Thomas–Fermi–Dirac–von Weizsäcker models in finite systems. Journal of Chemical Physics, 114 (2). pp. 631-638. ISSN 0021-9606. doi:10.1063/1.1321308.

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To gain an understanding of the variational behavior of kinetic energy functionals, we perform a numerical study of the Thomas–Fermi–Dirac–von Weizsäcker theory in finite systems. A general purpose Gaussian-based code is constructed to perform energy and geometry optimizations on polyatomic systems to high accuracy. We carry out benchmark studies on atomic and diatomic systems. Our results indicate that the Thomas–Fermi–Dirac–von Weizsäcker theory can give an approximate description of matter, with atomic energies, binding energies, and bond lengths of the correct order of magnitude, though not to the accuracy required of a qualitative chemical theory. We discuss the implications for the development of new kinetic functionals.

Item Type:Article
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Chan, Garnet Kin-Lic0000-0001-8009-6038
Additional Information:© 2001 American Institute of Physics. Received 7 June 2000; accepted 8 September 2000.
Issue or Number:2
Record Number:CaltechAUTHORS:20161220-095019830
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Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:72969
Deposited By: Donna Wrublewski
Deposited On:20 Dec 2016 18:48
Last Modified:11 Nov 2021 05:09

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