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Generalization of the Wang-Landau method for off-lattice simulations.
| Content Provider | Semantic Scholar |
|---|---|
| Author | Shell, M. Scott Debenedetti, Pablo G. Panagiotopoulos, Athanassios Z. |
| Copyright Year | 2002 |
| Abstract | We present a rigorous derivation for off-lattice implementations of the so-called "random-walk" algorithm recently introduced by Wang and Landau [Phys. Rev. Lett. 86, 2050 (2001)]. Originally developed for discrete systems, the algorithm samples configurations according to their inverse density of states using Monte Carlo moves; the estimate for the density of states is refined at each simulation step and is ultimately used to calculate thermodynamic properties. We present an implementation for atomic systems based on a rigorous separation of kinetic and configurational contributions to the density of states. By constructing a "uniform" ensemble for configurational degrees of freedom-in which all potential energies, volumes, and numbers of particles are equally probable-we establish a framework for the correct implementation of simulation acceptance criteria and calculation of thermodynamic averages in the continuum case. To demonstrate the generality of our approach, we perform sample calculations for the Lennard-Jones fluid using two implementation variants and in both cases find good agreement with established literature values for the vapor-liquid coexistence locus. |
| Starting Page | 056703 |
| Ending Page | 056703 |
| Page Count | 1 |
| File Format | PDF HTM / HTML |
| Alternate Webpage(s) | http://pablonet.princeton.edu/pgd/papers/pre/PREv66n056703.pdf |
| Alternate Webpage(s) | https://engineering.ucsb.edu/~shell/papers/2002_PRE_WL.pdf |
| PubMed reference number | 12513633v1 |
| Volume Number | 66 |
| Issue Number | 5 |
| Part | 2 |
| Journal | Physical review. E, Statistical, nonlinear, and soft matter physics |
| Language | English |
| Access Restriction | Open |
| Subject Keyword | CDISC SDTM Not Done Terminology Clinical trial protocol document Deletion Mutation Energy, Physics Equilibrium Generalization (Psychology) Kinetics Leucaena pulverulenta License Liquid substance Monte Carlo Method Polymers Probability Psychologic Displacement Sampling - Surgical action Test scaling Thermodynamics algorithm late nucleophagy vapor |
| Content Type | Text |
| Resource Type | Article |
