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Formulation of quantized Hamiltonian dynamics in terms of natural variables.
- Source :
-
Journal of Chemical Physics . 12/14/2012, Vol. 137 Issue 22, p224115. 13p. 1 Chart, 7 Graphs. - Publication Year :
- 2012
-
Abstract
- We present a formulation of quantized Hamiltonian dynamics (QHD) using variables that arise naturally from the Heisenberg equation of motion. The QHD equations are obtained and solved either directly in terms of these generalized variables, or by employing a wavefunction ansatz. The approach avoids a Taylor expansion and other approximations to the potential, leading to more stable dynamics and a higher precision of the calculated quantities. The proposed formulation is also amenable to for analytic and numerical implementations, thus facilitating its use in molecular dynamics simulation. [ABSTRACT FROM AUTHOR]
Details
- Language :
- English
- ISSN :
- 00219606
- Volume :
- 137
- Issue :
- 22
- Database :
- Academic Search Index
- Journal :
- Journal of Chemical Physics
- Publication Type :
- Academic Journal
- Accession number :
- 84341748
- Full Text :
- https://doi.org/10.1063/1.4770224