Interatomic potentials via the effective-action formalism
- U-46, Physics Department, University of Connecticut, Storrs, Connecticut 06269 (United States)
We present a method for generating interatomic potentials from first-principles calculations. Using the effective-action formalism we describe a classical system of interacting atoms in terms of the expectation value of the pair density operator. Such a description naturally leads to the concept of the effective two-body interatomic potential. This is similar in spirit to the Kohn-Sham potential that arises in density-functional theory; however, in this case, the system is reduced from a fully interacting many-body system to an auxiliary system that interacts via a renormalized two-body potential. This potential contains the effects of three- and higher-body correlations and can be calculated via a systematic self-consistent procedure. This method can be trivially extended to the generation of higher-order interatomic potentials. {copyright} {ital 1998} {ital The American Physical Society}
- OSTI ID:
- 662239
- Journal Information:
- Physical Review, B: Condensed Matter, Vol. 58, Issue 15; Other Information: PBD: Oct 1998
- Country of Publication:
- United States
- Language:
- English
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