Density-matrix theory of charge transfer

“…Computing the time evolution of multi-dimensional wave packets and density matrices is of great interest in chemical physics and molecular dynamics, especially in the area of femtochemistry [1][2][3][4][5]. This can, for example, be the description of nuclear dynamics in large molecules or clusters with many degrees of freedom (DOFs).…”

Section: Introductionmentioning

confidence: 99%

A Monte Carlo method for propagating multi‐dimensional wave packets

Schröder

Kleinekathöfer²

2004

Physica Status Solidi (b)

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A method for propagating multi-dimensional wave packets in time using a product ansatz for the wave function is presented. Other than in the time-dependent Hartree approach which is based on a variational scheme, the current method is based on the stochastic Ito calculus. The correlations between the different one-dimensional wave functions are taken into account via stochastic processes such that on average the original Schraedinger equation is reproduced. Numerical tests of the proposed scheme have been performed in two and four dimensions.

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“…The master equation which governs the DM evolution as well as the appropriate relaxation coefficients can be derived from such basic informations as system-environment coupling strength and spectral density of the environment [37][38][39][40][41][42][43][44][45]. In the present model relaxation is introduced in a way similar to Redfield theory but in site representation not in eigenstate representation.…”

Section: Introductionmentioning

confidence: 99%

Electron Transfer in Porphyrin Complexes in Different Solvents

2000

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The electron transfer in different solvents is investigated for systems consisting of donor, bridge and acceptor. It is assumed that vibrational relaxation is much faster than the electron transfer. Electron transfer rates and final populations of the acceptor state are calculated numerically and in an approximate fashion analytically. In wide parameter regimes these solutions are in very good agreement. The theory is applied to the electron transfer in H 2 P − ZnP − Q with free-base porphyrin (H 2 P) being the donor, zinc porphyrin (ZnP) the bridge, and quinone (Q) the acceptor. It is shown that the electron transfer rates can be controlled efficiently by changing the energy of the bridging level which can be done by changing the solvent. The effect of the solvent is determined for different models.

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Density-matrix theory of charge transfer

Cited by 53 publications

References 22 publications

Theory of ultrafast photoinduced heterogeneous electron transfer

Theory of ultrafast photoinduced heterogeneous electron transfer

A Monte Carlo method for propagating multi‐dimensional wave packets

Electron Transfer in Porphyrin Complexes in Different Solvents

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