Classical Statistical Mechanics with Nested Sampling

This thesis develops a nested sampling algorithm into a black box tool for directly calculating the partition function, and thus the complete phase diagram of a material, from the interatomic potential energy function.

Aceasta teza dezvolta un algoritm de esantionare imbricat intr-un instrument de cutie neagra pentru calcularea directa a functiei de partitie si, astfel, a diagramei complete de faza a unui material, din functia de energie potentiala interatomica.