How the canonical distribution is realized in simulations based on deterministic dynamical
equations is explained in this review. Basic formulations and their recent extensions of two …

For a number of years, we have been exploring the underpinnings of algorithms for
simulating molecular dynamics from a mathematics perspective, ie as outsiders. We have …

Deterministic'thermostats' are mathematical tools used to model nonequilibrium steady
states of fluids. The resulting dynamical systems correctly represent the transport properties …

This paper summarises the theory and functionality behind Questaal, an open-source suite
of codes for calculating the electronic structure and related properties of materials from first …

General equations of motion are introduced for the evaluation of spin dynamics in magnetic
materials. The theory uses the adiabatic separation of diagonal and off-diagonal …

Simultaneous integral control of the kinetic energy〈 K〉 and its fluctuation〈 K2〉-〈 K〉 2
gives an extended phase-space distribution consistent with Gibbs' canonical one. This …

The Nosé thermostat is a method for simulating a canonical ensemble in molecular-
dynamics calculations. It is generally agreed that for large values of Q, the parameter …

The statistical mechanical ensemble associated with molecular-dynamics (MD) simulations
with the weak coupling (WC) thermostat proposed by Berendsen et al.[J. Chem. Phys. 81 …

A local Maxwellian thermostat for the multiparticle collision dynamics algorithm is proposed.
The algorithm is based on a scaling of the relative velocities of the fluid particles within a …

We present methods to compute thermodynamic properties of classical systems which
involve extending the phase space by two degrees of freedom. These two additional …