Calculation of elastic constants using isothermal molecular dynamics
- 15 January 1986
- journal article
- Published by American Physical Society (APS) in Physical Review B
- Vol. 33 (2), 895-899
- https://doi.org/10.1103/physrevb.33.895
Abstract
A new form of molecular dynamics has been developed whose trajectories generate the isothermal or canonical ensemble of classical statistical physics. We have performed molecular-dynamics calculations of the elastic constants using this new ensemble. We find that the elastic constants, as well as other thermodynamic quantities, may be calculated just as efficiently in the isothermal form of molecular dynamics as in conventional microcanonical molecular dynamics.Keywords
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