Gibbs-like ensembles and the inference of pure states
β Scribed by M. Casas; A. Plastino
- Publisher
- Elsevier Science
- Year
- 1997
- Tongue
- English
- Weight
- 652 KB
- Volume
- 241
- Category
- Article
- ISSN
- 0378-4371
No coin nor oath required. For personal study only.
β¦ Synopsis
Arguments of the Jaynes' maximum entropy sort have proved to be surprisingly successful in providing one with approximate descriptions of pure states in a variety of scenarios, entirely bypassing any consideration of Schr6dinger's equation. Thus far, however, the concomitant algorithm was unable to incorporate input information concerning expectation values of complementary observables. We discuss here, how to overcome this difficulty by taking recourse to ideas borrowed from Gibbs' ones concerning statistical ensembles. The ensuing approach is able to yield, starting from a reduced set of expectation values, approximate wave functions of a rather good quality, as illustrated by simple examples.
π SIMILAR VOLUMES
## Abstract The continuous fractional component Monte Carlo (CFC MC) move (J Chem Theory Comput, 2007, 3, 1451) is extended to the Gibbs ensemble. The algorithm is validated against conventional simulations for the Lennard Jones fluid and a flexible water model. The method is also used to compute t