Minimal Modification to Nosé-Hoover Barostat Enables Correct NPT Sampling

Abstract

The Nosé-Hoover dynamics for isothermal-isobaric (NPT) computer simulations do not generate the appropriate partition function for ergodic systems. The present paper points out that this can be corrected with a simple addition of a constant term to only one of the equations of motion. The solution proposed is much simpler than previous modifications done towards the same goal. The present modification is motivated by the work virial theorem, which has been derived for the special case of an infinitely periodic system in the first part of this paper.