Analysis of the forward-backward trajectory solution for the mixed quantum-classical Liouville equation
Mixed quantum-classical methods provide powerful algorithms for the simulation of quantum processes in large and complex systems. The forward-backward trajectory solution of the mixed quantum-classical Liouville equation in the mapping basis [C.-Y. Hsieh and R. Kapral, J. Chem. Phys. 137, 22A507 (20...
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| Veröffentlicht in: | The Journal of chemical physics 2013-04, Vol.138 (13), p.134110-134110 |
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| container_title | The Journal of chemical physics |
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| creator | Hsieh, Chang-Yu Kapral, Raymond |
| description | Mixed quantum-classical methods provide powerful algorithms for the simulation of quantum processes in large and complex systems. The forward-backward trajectory solution of the mixed quantum-classical Liouville equation in the mapping basis [C.-Y. Hsieh and R. Kapral, J. Chem. Phys. 137, 22A507 (2012)] is one such scheme. It simulates the dynamics via the propagation of forward and backward trajectories of quantum coherent state variables, and the propagation of bath trajectories on a mean-field potential determined jointly by the forward and backward trajectories. An analysis of the properties of this solution, numerical tests of its validity and an investigation of its utility for the study of nonadiabtic quantum processes are given. In addition, we present an extension of this approximate solution that allows one to systematically improve the results. This extension, termed the jump forward-backward trajectory solution, is analyzed and tested in detail and its various implementations are discussed. |
| doi_str_mv | 10.1063/1.4798221 |
| format | Article |
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| subjects | Algorithms Approximation Complex systems Computer Simulation Liouville equations Mathematical analysis Mathematical models Models, Chemical Quantum Theory Trajectories Utilities |
| title | Analysis of the forward-backward trajectory solution for the mixed quantum-classical Liouville equation |
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