6533b7d2fe1ef96bd125e2da
RESEARCH PRODUCT
Path-integral Monte Carlo study of crystalline Lennard-Jones systems.
Peter NielabaKurt BinderMartin H. Müsersubject
Hybrid Monte CarloPhysicsQuantum Monte CarloMonte Carlo methodDynamic Monte Carlo methodMonte Carlo method in statistical physicsKinetic Monte CarloStatistical physicsMolecular physicsPath integral Monte CarloMonte Carlo molecular modelingdescription
The capability of the path-integral Monte Carlo (PIMC) method to describe thermodynamic and structural properties of solids at low temperatures is studied in detail, considering the noble-gas crystals as examples. In order to reduce the systematic limitations due to finite Trotter number and finite particle number we propose a combined Trotter and finite-size scaling. As a special application of the PIMC method we investigate $^{40}\mathrm{Ar}$ at constant volume and in the harmonic approximation. Furthermore, isotope effects in the lattice constant of $^{20}\mathrm{Ne}$ and $^{22}\mathrm{Ne}$ are computed at zero pressure. The obtained results are compared with classical Monte Carlo results and with experimental data.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 1995-02-01 | Physical review. B, Condensed matter |