Title
Pair potential of liquid metallic Be from electron theory compared and contrasted with recent ab initio work on the free-space beryllium dimer
Author
Faculty/Department
Faculty of Sciences. Physics
Publication type
article
Publication
London ,
Subject
Physics
Chemistry
Source (journal)
Physics and chemistry of liquids. - London
Volume/pages
50(2012) :3 , p. 399-402
ISSN
0031-9104
ISI
000304271500011
Carrier
E
Target language
English (eng)
Full text (Publishers DOI)
Affiliation
University of Antwerp
Abstract
Two decades ago, Perrot and March [F. Perrot and N.H. March, Phys. Rev. A. 41, 4521 (1990)] used electron theory to derive an oscillatory pair potential between the beryllium nuclei in liquid metal beryllium. They predict a first minimum at 2.1 angstrom, followed by a larger repulsive hump at 2.8 angstrom. Here, we compare and contrast this result for liquid beryllium with the recent ab initio work by Koput and the present quantum Monte Carlo (QMC) calculation on the beryllium dimer in free space. Koput situates the minimum in the potential curve for the free-space dimer at 2.4 angstrom and it is quite similar in depth to that for liquid metallic beryllium. Our QMC curve is similar, with the minimum at 2.33 angstrom. They are tabulated in this letter.
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