dorsal/arxiv
View SchemaEfficiency of different numerical methods for solving Redfield equations
| Authors | Ivan Kondov, Ulrich Kleinekathoefer, Michael Schreiber |
|---|---|
| Categories | |
| ArXiv ID | physics/0009059 |
| URL | https://arxiv.org/abs/physics/0009059 |
| DOI | 10.1063/1.1335656 |
| Journal | J. Chem. Phys. 114, 1497-1504 (2001) |
Abstract
The numerical efficiency of different schemes for solving the Liouville-von Neumann equation within multilevel Redfield theory has been studied. Among the tested algorithms are the well-known Runge-Kutta scheme in two different implementations as well as methods especially developed for time propagation: the Short Iterative Arnoldi, Chebyshev and Newtonian propagators. In addition, an implementation of a symplectic integrator has been studied. For a simple example of a two-center electron transfer system we discuss some aspects of the efficiency of these methods to integrate the equations of motion. Overall for time-independent potentials the Newtonian method is recommended. For time-dependent potentials implementations of the Runge-Kutta algorithm are very efficient.
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"abstract": "The numerical efficiency of different schemes for solving the Liouville-von\nNeumann equation within multilevel Redfield theory has been studied. Among the\ntested algorithms are the well-known Runge-Kutta scheme in two different\nimplementations as well as methods especially developed for time propagation:\nthe Short Iterative Arnoldi, Chebyshev and Newtonian propagators. In addition,\nan implementation of a symplectic integrator has been studied. For a simple\nexample of a two-center electron transfer system we discuss some aspects of the\nefficiency of these methods to integrate the equations of motion. Overall for\ntime-independent potentials the Newtonian method is recommended. For\ntime-dependent potentials implementations of the Runge-Kutta algorithm are very\nefficient.",
"arxiv_id": "physics/0009059",
"authors": [
"Ivan Kondov",
"Ulrich Kleinekathoefer",
"Michael Schreiber"
],
"categories": [
"physics.chem-ph",
"physics.comp-ph"
],
"doi": "10.1063/1.1335656",
"journal_ref": "J. Chem. Phys. 114, 1497-1504 (2001)",
"title": "Efficiency of different numerical methods for solving Redfield equations",
"url": "https://arxiv.org/abs/physics/0009059"
},
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