Basis set approach to the quantum dissipative dynamics: Application of the multiconfiguration time-dependent Hartree method to the spin-boson problem
- 8 December 2000
- journal article
- research article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 113 (22), 9948-9956
- https://doi.org/10.1063/1.1323746
Abstract
The feasibility of using a basis set approach to the study of quantum dissipative dynamics is investigated for the spin-boson model, a system of two discrete states linearly coupled to a harmonic bath. The infinite Hamiltonian is discretized to a finite number of degrees of freedom. Traditional basis set approach, in a multiconfiguration time-dependent Hartree context, is used to solve the time-dependent Schrödinger equations by explicitly including all the degrees of freedom (“system”+“bath”). Quantities such as the reduced density matrix are then evaluated via a quadrature summation/Monte Carlo procedure over a certain number of time-dependent wave functions. Numerically exact results are obtained by systematically increasing the number of bath modes used to represent the condensed phase environment, as well as other variational parameters (number of basis functions, configurations, etc.). The potential of the current method is briefly discussed.Keywords
This publication has 28 references indexed in Scilit:
- The multiconfiguration time-dependent Hartree (MCTDH) method: a highly efficient algorithm for propagating wavepacketsPhysics Reports, 2000
- Quantum Dissipative Dynamics: A Numerically Exact MethodologyThe Journal of Physical Chemistry A, 1998
- Spiers Memorial Lecture Quantum and semiclassical theory of chemical reaction ratesFaraday Discussions, 1998
- Path integrals for dissipative systems by tensor multiplication. Condensed phase quantum dynamics for arbitrarily long timeChemical Physics Letters, 1994
- The multi-configurational time-dependent Hartree approachChemical Physics Letters, 1990
- Dynamics of the dissipative two-state systemReviews of Modern Physics, 1987
- Time-dependent self-consistent field approximation for intramolecular energy transfer. I. Formulation and application to dissociation of van der Waals moleculesThe Journal of Chemical Physics, 1982
- Discrete variable representations and sudden models in quantum scattering theoryChemical Physics Letters, 1982
- Algorithm 448: number of multiply-restricted partitionsCommunications of the ACM, 1973
- The theory of a general quantum system interacting with a linear dissipative systemAnnals of Physics, 1963