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Ab initio pair potentials for FCC metals: An application of the method of Mobius transformation
A. Mookerjee, N. Chen, , M. Satter A.
Published in
Volume: 4
Issue: 10
Pages: 2439 - 2448
The authors use the method of Mobius transformation introduced by Chen (1990) to obtain pair potentials for FCC metals from first-principles total energy calculations. The derivation is exact for radial potentials and it converges much faster than the earlier reported method of Carlsson-Gelatt- Ehrenreich (1980). They have tested this formulation for Cu using the tight binding representation of the linear muffin-tin orbital method. Their results agree with those obtained by Carlsson and co-workers and qualitatively with the other Morse-type pair potentials derived from effective medium theories.
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