Thermostats for “slow” configurational modes

Correspondence between configurational temperature and molecular kinetic temperature thermostats

Notes on configurational thermostat schemes.

The simulation of rheological properties of molecular fluids requires realistic temperature control correctly taking into account the streaming velocity of the fluid. This has become feasible following the introduction of thermostatting techniques defining temperature using only configurational variables. Configurational approaches are also important in many other contexts, for example, in syst...

Advantages of a deterministic thermostat utilizing the entire phase space over other thermostatting techniques

In this work, we highlight the relative advantages of using a deterministic thermostat that utilizes the entire phasespace (PB) over other thermostats that use either the configurational (BT) or the kinetic (NH) space for temperature control. The efficacy of PB thermostat is demonstrated using a simple model of thermal conduction comprising of Lennard-Jones particles. Out of the three thermosta...

A unified thermostat scheme for efficient configurational sampling for classical/quantum canonical ensembles via molecular dynamics.

We show a unified second-order scheme for constructing simple, robust, and accurate algorithms for typical thermostats for configurational sampling for the canonical ensemble. When Langevin dynamics is used, the scheme leads to the BAOAB algorithm that has been recently investigated. We show that the scheme is also useful for other types of thermostats, such as the Andersen thermostat and Nosé-...

A deterministic thermostat for controlling temperature using all degrees of freedom.

We propose a new thermostat that uses all the phase space variables for controlling temperature and thus differs from the existing thermostats that control either the kinetic (e.g., Nose Hoover) or the configurational (e.g., Braga Travis) degrees of freedom. Our thermostat is a special case of the set of equations proposed by Kusnezov et al. [Ann. Phys. 204, 155 (1990)] and is derived using the...