Extended Hellmann-Feynman theorem for non-stationary states and its application in quantum-classical molecular dynamics simulations
✍ Scribed by P. Bala; B. Lesyng; J.A. McCammon
- Publisher
- Elsevier Science
- Year
- 1994
- Tongue
- English
- Weight
- 645 KB
- Volume
- 219
- Category
- Article
- ISSN
- 0009-2614
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✦ Synopsis
An extended Hellmann-Feynman theorem for non-stationary states is presented. For systems in which some particles are described quantum-mechanically and others classically, the extended theorem allows one to determine more precisely the forces exerted by quantum particles on classical particles. The forces are used in quantum-classical molecular dynamics (QCMD) simulations, where the extended theorem allows an increase in the integration time-step and a reduction in the energy drift. The QCMD model also accounts for a dynamical vibronic coupling between quantum and classical subsystems, which further improves the quality of the simulation results.