QTM: computational package using MPI protocol for quantum trajectories method

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.Comment: 28 pages, 9 figure

Probabilistic error estimation for non-intrusive reduced models learned from data of systems governed by linear parabolic partial differential equations

This work derives a residual-based a posteriori error estimator for reduced models learned with non-intrusive model reduction from data of high-dimensional systems governed by linear parabolic partial differential equations with control inputs. It is shown that quantities that are necessary for the error estimator can be either obtained exactly as the solutions of least-squares problems in a non-intrusive way from data such as initial conditions, control inputs, and high-dimensional solution trajectories or bounded in a probabilistic sense. The computational procedure follows an offline/online decomposition. In the offline (training) phase, the high-dimensional system is judiciously solved in a black-box fashion to generate data and to set up the error estimator. In the online phase, the estimator is used to bound the error of the reduced-model predictions for new initial conditions and new control inputs without recourse to the high-dimensional system. Numerical results demonstrate the workflow of the proposed approach from data to reduced models to certified predictions