Virial-bias Monte Carlo methods: Efficient sampling in the
(T,P,N) ensemble
Abstract:
A new sampling technique is proposed in the isothermal-isobaric
(T,P,N) ensemble Monte Carlo simulation. The new method
selects the volume perturbations by using the partial derivative
of the volume with respect to the internal energy. Test
calculation on the Lennard-Jones fluid show significant
improvements over the conventionally used methods.