Fully adaptive propagation of the quantum-classical Liouville equation.
Horenko I, Weiser M, Schmidt B, Schütte C.
Horenko I, et al.
J Chem Phys. 2004 May 15;120(19):8913-23. doi: 10.1063/1.1691015.
J Chem Phys. 2004.
PMID: 15267827
The TRAIL (trapezoidal rule for adaptive integration of Liouville dynamics) scheme [I. Horenko and M. Weiser, J. Comput. Chem. 24, 1921 (2003)] has been extended to account for nonadiabatic effects in molecular dynamics described by the quantum-classical Liouville e …
The TRAIL (trapezoidal rule for adaptive integration of Liouville dynamics) scheme [I. Horenko and M. Weiser, J. Comput. Chem. …