Techniques for achieving thermal equilibrium in molecular dynamics calculations for solids
โ Scribed by Ernest Yue Wu; Robert J. Friauf
- Publisher
- Elsevier Science
- Year
- 1990
- Tongue
- English
- Weight
- 515 KB
- Volume
- 59
- Category
- Article
- ISSN
- 0010-4655
No coin nor oath required. For personal study only.
๐ SIMILAR VOLUMES
The flux of an evolving wavepacket is the definite time integral of its probability current density. A new method for calculating the flux, based on a Chebychev polynomial expansion of the quantum evolution operator is presented. The central point of the development is that the time integration of t
An iteration scheme for the implicit treatment of equilibrium chemical reactions in partial equilibrium flow has previously been described (J. D. Ramshaw and A. A. Amsden, J. Comput. Phys. 59, 484 (1985); 71, 224 (1987)). Here we generalize this scheme to kinetic reactions as well as equilibrium rea