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Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 54, 1985 - Issue 3
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Original Articles

Isothermal response theory

G.P. Morriss Research School of Chemistry, Australian National University, G.P.O. Box 4, Canberra, A.C.T., 2601, Australia
&
Denis J. Evans Research School of Chemistry, Australian National University, G.P.O. Box 4, Canberra, A.C.T., 2601, Australia
Pages 629-636 | Received 22 Aug 1984, Accepted 22 Oct 1984, Published online: 23 Aug 2006
 
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Abstract

We derive expressions for the isothermal response of N-particle systems to a mechanical perturbation. Thermostating is achieved using gaussian isothermal equations of motion. Our theory is ergodically consistent in the sense that ensemble averages over the initial phases of the system are equivalent to time averages of the isothermal steady state response.

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