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A fast Variational Gaussian Wave-packet method: Size-induced structural transitions in large neon clusters
Variational Gaussian Wave-packet method Size-induced structural transitions large neon clusters
2011/8/17
Abstract: The Variational Gaussian wavepacket (VGW) method is an alternative to Path Integral Monte-Carlo (PIMC) for the computation of thermodynamic properties of many-body systems at thermal equilib...
Computer simulation of pressure-induced structural transitions in MgO [001] tilt grain boundaries
pressure-induced tilt grain boundaries
2012/3/30
Atomisticsimulationsusinglatticeandmoleculardynamicswerecarriedoutonthe
{210},{310},and{410}tiltgrainboundariesofMgOasafunctionofpressureupto100
GPaatasingletemperatureof600K.Thecalculationsshowasig...