This paper presents a new approach to propagating the density matrix based on a time stepping procedure arising from a Trotter factorization and combining the forward and backward incremental propagators. The sums over intermediate states of the discrete quantum subsystem are implemented by a Monte Carlo surface hopping-like procedure, while the integrals over the continuous variables are performed using a linearization in the difference between the forward and backward paths of these variables leading to classical-like equations of motion with forces determined by the quantum subsystem states. The approach is tested on several models and numerical convergence is explored. (c) 2008 American Institute of Physics. [DOI: 10.1063/1.2976441]
Iterative linearized approach to nonadiabatic dynamics / E. R., Dunkel; Bonella, Sara; D. F., Coker. - In: THE JOURNAL OF CHEMICAL PHYSICS. - ISSN 0021-9606. - 129:11(2008), p. 114106. [10.1063/1.2976441]
Iterative linearized approach to nonadiabatic dynamics
BONELLA, SARA;
2008
Abstract
This paper presents a new approach to propagating the density matrix based on a time stepping procedure arising from a Trotter factorization and combining the forward and backward incremental propagators. The sums over intermediate states of the discrete quantum subsystem are implemented by a Monte Carlo surface hopping-like procedure, while the integrals over the continuous variables are performed using a linearization in the difference between the forward and backward paths of these variables leading to classical-like equations of motion with forces determined by the quantum subsystem states. The approach is tested on several models and numerical convergence is explored. (c) 2008 American Institute of Physics. [DOI: 10.1063/1.2976441]I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
