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Communications in computer and information science

Increasing Performance of the Quantum Trajectory Method by Grouping Trajectories

Alexey Liniov, Valentin Volokitin, Iosif B. Meyerov, Mikhail Ivanchenko, S. Denisov

Published Jan 1, 2017• 2 citations
Publisher
DOI
10.1007/978-3-319-71255-0_11

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Journal of Chemical Theory and Computation•Oct 17, 2022•19 citations
The Quantum Trajectories Method (QTM) is one of the frequently used methods for studying open quantum systems. The main idea of this method is the evolution of wave functions which describe the system (as functions of time). Then, so-called quantum jumps are applied at a randomly selected point in time. The obtained system state is called as a trajectory. After averaging many single trajectories, we obtain the approximation of the behavior of a quantum system. This fact also allows us to use parallel computation methods. In the article, we discuss the QTM package which is supported by the MPI technology. Using MPI allowed utilizing the parallel computing for calculating the trajectories and averaging them-as the effect of these actions, the time taken by calculations is shorter. In spite of using the C++ programming language, the presented solution is easy to utilize and does not need any advanced programming techniques. At the same time, it offers a higher performance than other packages realizing the QTM. It is especially important in the case of harder computational tasks, and the use of MPI allows improving the performance of particular problems which can be solved in the field of open quantum systems.
We propose a modified non-Markovian quantum jump method to overcome the obstacle of dramatically increased trajectory number in conventional quantum trajectory simulations. In our method the trajectories are classified into the trajectory classes characterized by the number of quantum jumps. We derive the expression of the existence probability of each trajectory (class), which is essential to construct the density matrix of the open quantum system. This modified method costs less computational resources and is more efficient than the conventional quantum trajectory approach. As applications we investigate the dynamics of spin-12\frac{1}{2}21​ systems subject to Lorentzian reservoirs with considering only the no-jump and one-jump trajectories. The revival of coherence and entanglement induced by the memory effect is observed.
We present a quantum dynamics method based on the propagation of interacting quantum trajectories to describe both adiabatic and nonadiabatic processes within the same formalism. The idea originates from the work of Poirier [ Chem. Phys. 2010, 370, 4–14] and Schiff and Poirier [ J. Chem. Phys. 2012, 136, 031102] on quantum dynamics without wavefunctions. It consists of determining the quantum force arising in the Bohmian hydrodynamic formulation of quantum dynamics using only information about quantum trajectories. The particular time-dependent propagation scheme proposed here results in very stable dynamics. Its performance is discussed by applying the method to analytical potentials in the adiabatic regime, and by combining it with the exact factorization method in the nonadiabatic regime.