Towards a variational formulation of mixed quantum-classical molecular dynamics.
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| Title: | Towards a variational formulation of mixed quantum-classical molecular dynamics. |
|---|---|
| Authors: | Römer, S.1, Burghardt, I.1 |
| Source: | Molecular Physics. Dec2013, Vol. 111 Issue 22/23, p3618-3624. 7p. |
| Subjects: | Quantum theory, Molecular dynamics, Multi-configurational self-consistent field method, Variational principles, Wave packets |
| Abstract: | A variational formulation of mixed quantum-classical dynamics is proposed, based upon a wave function form of Gaussian-based multiconfiguration time-dependent Hartree (G-MCTDH) type. Using semiclassically scaled Gaussian wave packets that lead to a classical evolution in an appropriate limit, a multiconfigurational Ehrenfest dynamics is obtained. Due to the variational framework, the resulting quantum-classical dynamics is consistent and accounts for correlations between the quantum and classical subspaces. [ABSTRACT FROM AUTHOR] |
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| Database: | Engineering Source |
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