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Register a new userWavePacket: A Matlab package for numerical quantum dynamics. II: Open quantum systems, optimal control, and model reduction
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WavePacket is an open-source program package for numeric simulations in quantum dynamics. It can solve time-independent or time-dependent linear Schrodinger and Liouville-von Neumann-equations in one or more dimensions. Also coupled equations can be treated, which allows, e.g., to simulate molecular quantum dynamics beyond the Born-Oppenheimer approximation. Optionally accounting for the interaction with external electric fields within the semi-classical dipole approximation, WavePacket can be used to simulate experiments involving tailored light pulses in photo-induced physics or chemistry. Being highly versatile and offering visualization of quantum dynamics on the fly, WavePacket is well suited for teaching or research projects in atomic, molecular and optical physics as well as in physical or theoretical chemistry. Building on the previous Part I which dealt with closed quantum systems and discrete variable representations, the present Part II focuses on the dynamics of open quantum systems, with Lindblad operators modeling dissipation and dephasing. This part also describes the WavePacket function for optimal control of quantum dynamics, building on rapid monotonically convergent iteration methods. Furthermore, two different approaches to dimension reduction implemented in WavePacket are documented here. In the first one, a balancing transformation based on the concepts of controllability and observability Gramians is used to identify states that are neither well controllable nor well observable. Those states are either truncated or averaged out. In the other approach, the H2-error for a given reduced dimensionality is minimized by H2 optimal model reduction techniques, utilizing a bilinear iterative rational Krylov algorithm.
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WavePacket is an open-source program package for the numerical simulation of quantum-mechanical dynamics. It can be used to solve time-independent or time-dependent linear Schrodinger and Liouville-von Neumann-equations in one or more dimensions. Also coupled equations can be treated, which allows to simulate molecular quantum dynamics beyond the Born-Oppenheimer approximation. Optionally accounting for the interaction with external electric fields within the semiclassical dipole approximation, WavePacket can be used to simulate experiments involving tailored light pulses in photo-induced physics or chemistry.The graphical capabilities allow visualization of quantum dynamics on the fly, including Wigner phase space representations. Being easy to use and highly versatile, WavePacket is well suited for the teaching of quantum mechanics as well as for research projects in atomic, molecular and optical physics or in physical or theoretical chemistry.The present Part I deals with the description of closed quantum systems in terms of Schrodinger equations. The emphasis is on discrete variable representations for spatial discretization as well as various techniques for temporal discretization.The upcoming Part II will focus on open quantum systems and dimension reduction; it also describes the codes for optimal control of quantum dynamics.The present work introduces the MATLAB version of WavePacket 5.2.1 which is hosted at the Sourceforge platform, where extensive Wiki-documentation as well as worked-out demonstration examples can be found.
WavePacket is an open-source program package for numerical simulations in quantum dynamics. Building on the previous Part I [Comp. Phys. Comm. 213, 223-234 (2017)] and Part II [Comp. Phys. Comm. 228, 229-244 (2018)] which dealt with quantum dynamics of closed and open systems, respectively, the present Part III adds fully classical and mixed quantum-classical propagations to WavePacket. In those simulations classical phase-space densities are sampled by trajectories which follow (diabatic or adiabatic) potential energy surfaces. In the vicinity of (genuine or avoided) intersections of those surfaces trajectories may switch between surfaces. To model these transitions, two classes of stochastic algorithms have been implemented: (1) J. C. Tullys fewest switches surface hopping and (2) Landau-Zener based single switch surface hopping. The latter one offers the advantage of being based on adiabatic energy gaps only, thus not requiring non-adiabatic coupling information any more. The present work describes the MATLAB version of WavePacket 6.0.2 which is essentially an object-oriented rewrite of previo
We provide a rigorous analysis of the quantum optimal control problem in the setting of a linear combination $s(t)B+(1-s(t))C$ of two noncommuting Hamiltonians $B$ and $C$. This includes both quantum annealing (QA) and the quantum approximate optimization algorithm (QAOA). The target is to minimize the energy of the final ``problem Hamiltonian $C$, for a time-dependent and bounded control schedule $s(t)in [0,1]$ and $tin mc{I}:= [0,t_f]$. It was recently shown, in a purely closed system setting, that the optimal solution to this problem is a ``bang-anneal-bang schedule, with the bangs characterized by $s(t)= 0$ and $s(t)= 1$ in finite subintervals of $mc{I}$, in particular $s(0)=0$ and $s(t_f)=1$, in contrast to the standard prescription $s(0)=1$ and $s(t_f)=0$ of quantum annealing. Here we extend this result to the open system setting, where the system is described by a density matrix rather than a pure state. This is the natural setting for experimental realizations of QA and QAOA. For finite-dimensional environments and without any approximations we identify sufficient conditions ensuring that either the bang-anneal, anneal-bang, or bang-anneal-bang schedules are optimal, and recover the optimality of $s(0)=0$ and $s(t_f)=1$. However, for infinite-dimensional environments and a system described by an adiabatic Redfield master equation we do not recover the bang-type optimal solution. In fact we can only identify conditions under which $s(t_f)=1$, and even this result is not recovered in the fully Markovian limit. The analysis, which we carry out entirely within the geometric framework of Pontryagin Maximum Principle, simplifies using the density matrix formulation compared to the state vector formulation.
We study an implementation of the open GRAPE (Gradient Ascent Pulse Engineering) algorithm well suited for large open quantum systems. While typical implementations of optimal control algorithms for open quantum systems rely on explicit matrix exponential calculations, our implementation avoids these operations leading to a polynomial speed-up of the open GRAPE algorithm in cases of interest. This speed-up, as well as the reduced memory requirements of our implementation, are illustrated by comparison to a standard implementation of open GRAPE. As a practical example, we apply this open-system optimization method to active reset of a readout resonator in circuit QED. In this problem, the shape of a microwave pulse is optimized such as to empty the cavity from measurement photons as fast as possible. Using our open GRAPE implementation, we obtain pulse shapes leading to a reset time over four times faster than passive reset.
Quantum technology resorts to efficient utilization of quantum resources to realize technique innovation. The systems are controlled such that their states follow the desired manners to realize different quantum protocols. However, the decoherence caused by the system-environment interactions causes the states deviating from the desired manners. How to protect quantum resources under the coexistence of active control and passive decoherence is of significance. Recent studies have revealed that the decoherence is determined by the feature of the system-environment energy spectrum: Accompanying the formation of bound states in the energy spectrum, the decoherence can be suppressed. It supplies a guideline to control decoherence. Such idea can be generalized to systems under periodic driving. By virtue of manipulating Floquet bound states in the quasienergy spectrum, coherent control via periodic driving dubbed as Floquet engineering has become a versatile tool not only in controlling decoherence, but also in artificially synthesizing exotic topological phases. We will review the progress on quantum control in open and periodically driven systems. Special attention will be paid to the distinguished role played by the bound states and their controllability via periodic driving in suppressing decoherence and generating novel topological phases.
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