CANONICALLY MODIFIED NOSE-HOOVER EQUATION WITH EXPLICIT INCLUSION OF THE VIRIAL

The Nose-Hoover equation has recently been introduced to simulate, in a deterministic and reversible way, the equilibrium properties of a sy stem at constant temperature. However, for many one-dimensional potent ials, such as the harmonic oscillator, the Nose-Hoover scheme is not a dequate since the dynamics is not sufficiently ergodic. We present mod ifications of the Nose-Hoover equation in which the kinetic energy and the virial are treated in an equivalent manner and which explicitly i nclude the virial within a canonical framework. We show that these mod ifications can yield an adequate statistical description for one-dimen sional potentials such as the double-well and harmonic oscillator.