Benchmark calculations for dissipative dynamics of a system coupled to an anharmonic bath with the multiconfiguration time-dependent Hartree method

Journal Article · Mon Mar 07 00:00:00 EST 2011 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.3556940· OSTI ID:21560038

Lopez-Lopez, S; Nest, M ^[1]; Martinazzo, R ^[2]

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1. Technische Universitaet Muenchen, Theoretische Chemie, Lichtenbergstr. 4, 85747 Garching (Germany)
2. Dipartimento di Chimica Fisica ed Elettrochimica and CIMAINA, Universita degli Studi di Milano, V. Golgi 19, 20133 Milan (Italy)

In this paper, we present benchmark results for dissipative dynamics of a harmonic oscillator coupled to an anharmonic bath of Morse oscillators. The microscopic Hamiltonian has been chosen so that the anharmonicity can be adjusted as a free parameter, and its effect can be isolated. This leads to a temperature dependent spectral density of the bath, which is studied for ohmic and lorentzian cases. Also, we compare numerically exact multiconfiguration time-dependent Hartree results with approximate solutions using continuous configuration time-dependent self-consistent field and local coherent state approximation.

• OSTI ID: 21560038
• Journal Information: Journal of Chemical Physics, Vol. 134, Issue 9; Other Information: DOI: 10.1063/1.3556940; (c) 2011 American Institute of Physics; ISSN 0021-9606
• Country of Publication: United States
• Language: English

Related Subjects

71 CLASSICAL AND QUANTUM MECHANICS
GENERAL PHYSICS
APPROXIMATIONS
BENCHMARKS
COMPARATIVE EVALUATIONS
HAMILTONIANS
HARMONIC OSCILLATORS
MATHEMATICAL SOLUTIONS
OSCILLATORS
SELF-CONSISTENT FIELD
SPECTRAL DENSITY
TEMPERATURE DEPENDENCE
TIME DEPENDENCE
CALCULATION METHODS
ELECTRONIC EQUIPMENT
EQUIPMENT
EVALUATION
FUNCTIONS
MATHEMATICAL OPERATORS
QUANTUM OPERATORS
SPECTRAL FUNCTIONS