Temperature expressions and ergodicity of the Nos\'e-Hoover deterministic schemes

TL;DR

This paper investigates the ergodic properties of an extended Nosé-Hoover thermostat scheme that includes additional temperature control, aiming to improve ergodicity in molecular dynamics simulations.

Contribution

The study introduces a modified Nosé-Hoover scheme with an extra temperature control tool and analyzes its ergodic behavior, offering a potentially more reliable thermostat.

Findings

Extended scheme maintains minimal computational cost

Analysis shows improved ergodicity properties

Simultaneous thermostatting of all phase variables

Abstract

Thermostats are dynamic equations used to model thermodynamic variables in molecular dynamics. The applicability of thermostats is based on the ergodic hypothesis. The most commonly used thermostats are designed according to the Nos\'e-Hoover scheme, although it is known that it often violates ergodicity. Here, following a method from our recent study \citep{SamoletovVasiev2017}, we have extended the classic Nos\'e-Hoover scheme with an additional temperature control tool. However, as with the NH scheme, a single thermostat variable is used. In the present study we analyze the statistical properties of the modified equations of motion with an emphasis on ergodicity. Simultaneous thermostatting of all phase variables with minimal extra computational costs is an advantage of the specific theoretical scheme presented here.