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
2008-01-01
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.
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