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
β¦ LIBER β¦
Some multistep methods for use in molecular dynamics calculations
β Scribed by D. Beeman
- Publisher
- Elsevier Science
- Year
- 1976
- Tongue
- English
- Weight
- 555 KB
- Volume
- 20
- Category
- Article
- ISSN
- 0021-9991
No coin nor oath required. For personal study only.
π SIMILAR VOLUMES
A new method for numerical flux calculat
β
Gil Katz; Roi Baer; Ronnie Kosloff
π
Article
π
1995
π
Elsevier Science
π
English
β 525 KB
Techniques for achieving thermal equilib
β
Ernest Yue Wu; Robert J. Friauf
π
Article
π
1990
π
Elsevier Science
π
English
β 515 KB
IMiCMO: a new integrated ab initio multi
β
Shoji Morita; Shogo Sakai
π
Article
π
2001
π
John Wiley and Sons
π
English
β 117 KB
## Abstract A new computational scheme integrating ab initio multicenter molecular orbitals for determining forces of individual atoms in large cluster systems is presented. This method can be used to treat systems of many molecules, such as solvents by quantum mechanics. The geometry parameters ob
Calculation method for dynamic optimizat
β
P.J.A. Lekkerkerker; T.W. Oerlemans
π
Article
π
1971
π
Elsevier Science
π
English
β 804 KB
New method for searching for neighbors i
β
B Quentrec; C Brot
π
Article
π
1973
π
Elsevier Science
π
English
β 165 KB
A method for detecting vacancy diffusion
β
M. Manninen; H. HΓ€kkinen
π
Article
π
1992
π
Elsevier Science
π
English
β 222 KB