The CRYSCOR code, a computational tool for solving the second-order Moller-Plesset local equations (LMP2) for periodic systems, is used to study and compare the two crystalline Argon structures fcc and hcp. Binding energies, lattice parameters and bulk moduli are calculated; results are discussed in the framework of the latest experimental and theoretical literature data.

A local MP2 periodic study of crystalline Argon

CASASSA, Silvia Maria;HALO, MIGEN;MASCHIO, LORENZO
2008

Abstract

The CRYSCOR code, a computational tool for solving the second-order Moller-Plesset local equations (LMP2) for periodic systems, is used to study and compare the two crystalline Argon structures fcc and hcp. Binding energies, lattice parameters and bulk moduli are calculated; results are discussed in the framework of the latest experimental and theoretical literature data.
Ab initio simulation of crystalline solids: history and prospects
Turin, Italy
September, 8-9, 2008
Journal of Physics.: Conference Series
IOP publishing
117
012007
-
http://jpcs.iop.org
crystalline Argon; local periodic MP2
S. Casassa; M. Halo; L. Maschio
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Utilizza questo identificativo per citare o creare un link a questo documento: http://hdl.handle.net/2318/60880
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