周期性边界处理技术详解与实践.pptxVIP

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  • 2026-06-03 发布于江苏
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1.7ModelSystemandInteractionPotentialInmostofthiscourse,themicroscopicofasystemmaybespecifiedintermsofthepositionandmomentaofaconstituentsetofparticles.Inthiscasetherapidmotionoftheelectronshavebeenaveragedout.HamiltonianKiicenergyPotentialenergy1第1页

AnalysisofthePotentialEnergyExternalpotentialPairpotentialabout90%ThreebodycontributionInFCCcrystal,upto10%Effectivepairpotential2第2页

1.7.1Effectivepairpotentialforsphericalmolecules1.7.1.1Hard-spherepotentialForthepurposesofinvestigatinggeneralpropertiesofliquidsandfor

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