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 …

The time-dependent variational principle for many-body trial states is used to discuss the
relation between the approaches of different molecular-dynamics models that describe …

Nose has derived a set of dynamical equations that can be shown to give canonically
distributed positions and momenta provided the phase space average can be taken into the …

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 …

We propose two new thermostats which can be employed in computer simulations to ensure
that two different variants of the configurational temperature fluctuate around their …

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 …

Thermostats are dynamical equations used to model thermodynamic variables such as
temperature and pressure in molecular simulations. For computationally intensive problems …

Complementary theoretical modeling methods are presented for the classical and quantum
Heisenberg model to explain the magnetic properties of nanometer‐sized magnetic …

We provide a review of the literature for non-equilibrium molecular dynamics (NEMD)
simulations of homogeneous fluids. Our review focuses on techniques for simulations of …