The Cryscor code, a computational tool which solves the second-order Møller–Plesset local equations for periodic systems, is applied to fcc rare-gas crystals Ne through Xe. Cohesive energies, equilibrium lattice parameters and bulk moduli are calculated; DFT calculations have been performed for purposes of comparison.

Local MP2 periodic study of rare-gas crystals

HALO, MIGEN;CASASSA, Silvia Maria;MASCHIO, LORENZO;PISANI, Cesare
2009-01-01

Abstract

The Cryscor code, a computational tool which solves the second-order Møller–Plesset local equations for periodic systems, is applied to fcc rare-gas crystals Ne through Xe. Cohesive energies, equilibrium lattice parameters and bulk moduli are calculated; DFT calculations have been performed for purposes of comparison.
2009
467
294
298
rare gas; electron correlation; MP2 periodic method for crystals
M. Halo; S. Casassa; L. Maschio; C. Pisani
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/2318/63870
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