Lecture Notes in Computer Science, 2001, Volume 2074/2001, 1069, DOI: 10.1007/3-540-45718-6_119

An Improved Dynamical Formulation for Constant Temperature and Pressure Dynamics, with Application to Particle Fluid Models

Benedict J. Leimkuhler

View Related Documents

Abstract

A new fully dynamical scheme for constant temperature and pressure simulation of particle systems, based on a modification of the Nosé thermostat. A mechanical formulation for simultaneous control of temperature and pressure is also presented. This approach simplifies the construction of symplectic methods while providing a more intuitive perspective on the nature of controlled variable molecular dynamics. Moreover, the described method is Gallilean-invariant, hence angular momentum preserving, and the per-timestep simulation costs are similar to the per-timestep costs of microcanonical (N, V, E) simulation. The scheme is suited to molecular simulation and to large scale particle models of fluids such as smooth particle hydrodynamics and dissipative particle models.

Fulltext Preview

Image of the first page of the fulltext document