Repulsive interatomic potentials calculated using Hartree-Fock and density-functional theory methods

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Univ of Illinois at Urbana-Champaign, Urbana, United States [1 ]
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Nucl Instrum Methods Phys Res Sect B | / 1卷 / 45-54期
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M.Sc. A.P. Seitsonen is acknowledged for guiding the first author in the practical use of the DMol code during the early stages of this work. Grants of computer time from the Center for Scientific Computing in Finland are gratefully acknowledged. This work was also supported by the Academy of Finland and by the US Department of Energy; Basic Energy Sciences under grant DEFG02-9 1E R4.5439;
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