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Theoretical Chemistry Accounts

Simulating quantum dynamics in classical environments

Alessandro Sergi, Dónal MacKernan, Giovanni Ciccotti, Raymond Kapral

Published Sep 1, 2003• 68 citations
Publisher
DOI
10.1007/s00214-003-0456-0

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Methods for simulating the dynamics of composite systems, where part of the system is treated quantum mechanically and its environment is treated classically, are discussed. Such quantum-classical sys- tems arise in many physical contexts where certain degrees of freedom have an essential quantum character while the other degrees of freedom to which they are coupled may be treated classically to a good approxi- mation. The dynamics of these composite systems are governed by a quantum-classical Liouville equation for either the density matrix or the dynamical variables which are operators in the Hilbert space of the quantum subsystem and functions of the classical phase space variables of the classical environment. Solutions of the evolution equations may be formulated in terms of surface-hopping dynamics involving ensembles of tra- jectory segments interspersed with quantum transitions. The surface-hopping schemes incorporate quantum coherence and account for energy exchanges between the quantum and classical degrees of freedom. Various simulation algorithms are discussed and illustrated with calculations on simple spin-boson models but the methods described here are applicable to realistic many- body environments.

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Methods for simulating the dynamics of composite systems, where part of the system is treated quantum mechanically and its environment is treated classically, are discussed. Such quantum-classical sys- tems arise in many physical contexts where certain degrees of freedom have an essential quantum character while the other degrees of freedom to which they are coupled may be treated classically to a good approxi- mation. The dynamics of these composite systems are governed by a quantum-classical Liouville equation for either the density matrix or the dynamical variables which are operators in the Hilbert space of the quantum subsystem and functions of the classical phase space variables of the classical environment. Solutions of the evolution equations may be formulated in terms of surface-hopping dynamics involving ensembles of tra- jectory segments interspersed with quantum transitions. The surface-hopping schemes incorporate quantum coherence and account for energy exchanges between the quantum and classical degrees of freedom. Various simulation algorithms are discussed and illustrated with calculations on simple spin-boson models but the methods described here are applicable to realistic many- body environments.