Path integral simulation of the free energy of (Lennard-Jones) neon
- 1 July 1991
- journal article
- research article
- Published by Taylor & Francis in Molecular Physics
- Vol. 73 (4), 873-880
- https://doi.org/10.1080/00268979100101621
Abstract
The quantum mechanical contribution to the free energy of simple fluids can be conveniently determined by path integral simulation and ‘λ-integration’, choosing the classical fluid as reference system. In this paper the method is applied to liquid Lennard-Jones (LJ) neon. The properties of the quantum mechanical and the classical liquids are compared with each other and with experimental data.Keywords
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