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Solution of the time-dependent Liouville-von Neumann equation: dissipative evolution

M Berman, R Kosloff and H Tal-Ezer

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A mathematical and numerical framework has been worked out to represent the density operator in phase space and to propagate it in time under dissipative conditions. The representation of the density operator is based on the Fourier pseudospectral method which allows a description both in configuration as well as in momentum space. A new propagation scheme which treats the complex eigenvalue structure of the dissipative Liouville superoperator has been developed. The framework has been designed to incorporate modern computer architecture such as parallelism and vectorization. Comparing the results to closed-form solutions exponentially fast convergence characteristics in phase space as well as in the time propagation is demonstrated. As an example of its usefulness, the new method has been successfully applied to dissipation under the constraint of selection rules. More specifically, a harmonic oscillator which relaxes to equilibrium under the constraint of second-order coupling to the bath was studied.


PACS

03.65.-w Quantum mechanics

02.60.-x Numerical approximation and analysis

MSC

47B32 Operators in reproducing-kernel Hilbert spaces (including de Branges, de Branges-Rovnyak, and other structured spaces) (See also 46E22)

81R15 Operator algebra methods (See also 46Lxx, 81T05)

81Q05 Closed and approximate solutions to the Schrödinger, Dirac, Klein-Gordon and other quantum-mechanical equations

81S30 Phase space methods including Wigner distributions, etc.

65M12 Stability and convergence of numerical methods

44A15 Special transforms (Legendre, Hilbert, etc.)

Subjects

Computational physics

Quantum information and quantum mechanics

Dates

Issue 5 (7 March 1992)



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