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Volumn 113, Issue 22, 2000, Pages 9948-9956

Basis set approach to the quantum dissipative dynamics: Application of the multiconfiguration time-dependent Hartree method to the spin-boson problem

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTER SIMULATION; HARMONIC ANALYSIS; MATHEMATICAL MODELS; MONTE CARLO METHODS; NONLINEAR EQUATIONS; QUANTUM THEORY;

EID: 0034497476     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1323746     Document Type: Article
Times cited : (106)

References (36)
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    • Similar findings have been obtained for small gas-phase reactions, where many energetically closed (nearly degenerate) rotational states can be randomly sampled by a few selections (even one selection) to achieve convergence to within a few percent. See, for example, F. Matzkies and U. Manthe, J. Chem. Phys. 112, 130 (2000).
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    • note
    • Note that each SP degree of freedom contains several bath modes, so that a Hartree product in SP space is not the same as the Hartree product in Cartesian space. The former contains more parameters and can partially describe the correlation effects between modes that are grouped in the same SP degree of freedom.
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    • note
    • -1 and scaled other parameters accordingly.
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    • note
    • The most expensive calculations are for the high temperature "classical" limit with a strong electron-phonon coupling, Fig. 3. Even for 15-20 modes, 2 to 3 weeks CPU and 200 megabytes computer memory are needed. This is somewhat ironic since the classical Ehrenfest model is expected to provide a very accurate description to this case. On the other hand, this reflects the ubiquitous problem in a basis set calculation: The most difficult regime for such a calculation to converge is the high-temperature/low-frequency regime, where many basis functions (grid points) are needed. A better method to solve this problem will be discussed in a subsequent paper, Ref. 26.
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