화학공학소재연구정보센터
Chemical Physics Letters, Vol.467, No.4-6, 294-298, 2009
Local MP2 periodic study of rare-gas crystals
The CRYSCOR code, a computational tool which solves the second-order Moller-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. (c) 2008 Elsevier B. V. All rights reserved.