arXiv subjects

Stefanie Günther

Publications and source records attributed to Stefanie Günther.

15 recordsLinked to original sources

arXiv2026

Learning thermodynamic master equations for open quantum systems

The characterization of Hamiltonians and other components of open quantum dynamical systems plays a crucial role in quantum computing and other applications. Scientific machine learning techniques have been applied to this problem in a variety of ways, including by modeling with deep neural networks. However, the majority of mathematical models describing open quantum systems are linear, and the natural nonlinearities in learnable models have not been incorporated using physical principles. We present a data-driven model for open quantum systems that includes learnable, thermodynamically consistent terms. The trained model is interpretable, as it directly estimates the system Hamiltonian and linear components of coupling to the environment. We validate the model on synthetic two and three-level data, as well as experimental two-level data collected from a quantum device at Lawrence Livermore National Laboratory.

quant-ph↗

arXiv2026

Recovering Complex Unitary Eigenspaces from Real-Valued Embeddings

We consider the problem of recovering a unitary eigendecomposition of a complex unitary matrix from that of its embedded real-valued formulation. Such formulations arise naturally in scientific computing workflows that employ real-arithmetic solvers by representing complex matrices in term of their real and imaginary parts. While the reconstruction is trivial when the spectrum of the real-valued embedding is simple, degenerate and/or complex conjugated eigenvalues introduce ambiguities because each eigenspace may include contributions from both the unitary matrix and its complex conjugate. We prove that this ambiguity can always be resolved by applying a structured projection to the eigenspaces of the real-valued embedding, followed by a rank-revealing orthonormalization. The resulting procedure recovers the eigenvalues and an unitary eigenbasis for the original unitary matrix, with correct multiplicities of degenerate eigenvalues.

math.NA↗

arXiv2026

Dynamical Simulations of Schrödinger's Equation via Rank-Adaptive Tensor Decompositions

We study low-rank tensor methods for the numerical solution of Schrödinger's equation with time-independent and explicitly time-dependent Hamiltonians, motivated by large-scale simulations of many-body quantum systems and quantum computing devices subject to time-dependent control pulses. We outline the recent application of the "basis update and Galerkin" (BUG) method for tensor trains, and describe the established TDVP and TDVP-2 algorithms based on the time-dependent variational principle. For comparison, we also consider the BUG method in the Tucker format. All these approaches enable memory efficient representations of partially entangled quantum states and thereby mitigate the exponential cost of conventional state-vector formulations. The rank-adaptivity relies on the truncated singular value decomposition, in which the rank of a matrix is reduced by setting its smallest singular values to zero, based on a threshold parameter that controls the truncation error. Numerical experiments on representative time-independent and time-dependent Hamiltonian models quantify the tradeoff between accuracy and compression across methods, with particular attention to the interplay between the time-step and the truncation threshold, and how the computational effort scales with the number of sub-systems in the quantum system.

quant-ph↗

arXiv2024

A time-parallel multiple-shooting method for large-scale quantum optimal control

Quantum optimal control plays a crucial role in quantum computing by providing the interface between compiler and hardware. Solving the optimal control problem is particularly challenging for multi-qubit gates, due to the exponential growth in computational complexity with the system's dimensionality and the deterioration of optimization convergence. To ameliorate the computational complexity of time-integration, this paper introduces a multiple-shooting approach in which the time domain is divided into multiple windows and the intermediate states at window boundaries are treated as additional optimization variables. This enables parallel computation of state evolution across time-windows, significantly accelerating objective function and gradient evaluations. Since the initial state matrix in each window is only guaranteed to be unitary upon convergence of the optimization algorithm, the conventional gate trace infidelity is replaced by a generalized infidelity that is convex for non-unitary state matrices. Continuity of the state across window boundaries is enforced by equality constraints. A quadratic penalty optimization method is used to solve the constrained optimal control problem, and an efficient adjoint technique is employed to calculate the gradients in each iteration. We demonstrate the effectiveness of the proposed method through numerical experiments on quantum Fourier transform gates in systems with 2, 3, and 4 qubits, noting a speedup of 80x for evaluating the gradient in the 4-qubit case, highlighting the method's potential for optimizing control pulses in multi-qubit quantum systems.

quant-ph↗

arXiv2023

A practical approach to determine minimal quantum gate durations using amplitude-bounded quantum controls

We present an iterative scheme to estimate the minimal duration in which a quantum gate can be realized while satisfying hardware constraints on the control pulse amplitudes. The scheme performs a sequence of unconstrained numerical optimal control cycles that each minimize the gate fidelity for a given gate duration alongside an additional penalty term for the control pulse amplitudes. After each cycle, the gate duration is adjusted based on the inverse of the resulting maximum control pulse amplitudes, by re-scaling the dynamics to a new duration where control pulses satisfy the amplitude constraints. Those scaled controls then serve as an initial guess for the next unconstrained optimal control cycle, using the adjusted gate duration. We provide multiple numerical examples that each demonstrate fast convergence of the scheme towards a gate duration that is close to the quantum speed limit, given the control pulse amplitude bound. The proposed technique is agnostic to the underlying system and control Hamiltonian models, as well as the target unitary gate operation, making the time-scaling iteration an easy to implement and practically useful scheme for reducing the durations of quantum gate operations.

quant-ph↗

arXiv2022

Multigrid Reduction in Time for Chaotic Dynamical Systems

As CPU clock speeds have stagnated and high performance computers continue to have ever higher core counts, increased parallelism is needed to take advantage of these new architectures. Traditional serial time-marching schemes can be a significant bottleneck, as many types of simulations require large numbers of time-steps which must be computed sequentially. Parallel in Time schemes, such as the Multigrid Reduction in Time (MGRIT) method, remedy this by parallelizing across time-steps, and have shown promising results for parabolic problems. However, chaotic problems have proved more difficult, since chaotic initial value problems (IVPs) are inherently ill-conditioned. MGRIT relies on a hierarchy of successively coarser time-grids to iteratively correct the solution on the finest time-grid, but due to the nature of chaotic systems, small inaccuracies on the coarser levels can be greatly magnified and lead to poor coarse-grid corrections. Here we introduce a modified MGRIT algorithm based on an existing quadratically converging nonlinear extension to the multigrid Full Approximation Scheme (FAS), as well as a novel time-coarsening scheme. Together, these approaches better capture long-term chaotic behavior on coarse-grids and greatly improve convergence of MGRIT for chaotic IVPs. Further, we introduce a novel low memory variant of the algorithm for solving chaotic PDEs with MGRIT which not only solves the IVP, but also provides estimates for the unstable Lyapunov vectors of the system. We provide supporting numerical results for the Lorenz system and demonstrate parallel speedup for the chaotic Kuramoto- Sivashinsky partial differential equation over a significantly longer time-domain than in previous works.

math.NA↗

arXiv2022

Toward Parallel in Time for Chaotic Dynamical Systems

As CPU clock speeds have stagnated, and high performance computers continue to have ever higher core counts, increased parallelism is needed to take advantage of these new architectures. Traditional serial time-marching schemes are a significant bottleneck, as many types of simulations require large numbers of time-steps which must be computed sequentially. Parallel in Time schemes, such as the Multigrid Reduction in Time (MGRIT) method, remedy this by parallelizing across time-steps, and have shown promising results for parabolic problems. However, chaotic problems have proved more difficult, since chaotic initial value problems are inherently ill-conditioned. MGRIT relies on a hierarchy of successively coarser time-grids to iteratively correct the solution on the finest time-grid, but due to the nature of chaotic systems, subtle inaccuracies on the coarser levels can lead to poor coarse-grid corrections. Here we propose a modification to nonlinear FAS multigrid, as well as a novel time-coarsening scheme, which together better capture long term behavior on coarse grids and greatly improve convergence of MGRIT for chaotic initial value problems. We provide supporting numerical results for the Lorenz system model problem.

math.NA↗

arXiv2021

Quandary: An open-source C++ package for high-performance optimal control of open quantum systems

Quantum optimal control can be used to shape the control pulses for realizing unitary and non-unitary transformations of quantum states. These control pulses provide the fundamental interface between the quantum compiler and the quantum hardware. Most current software for quantum optimal control (e.g. Qutip or Krotov) is restricted to run on shared memory platforms, limiting their applicability to smaller quantum systems, in particular if interactions with the environment are taken into account. This paper gives an overview of the open-source code Quandary, which is designed to solve quantum control problems in larger open quantum systems modelled by Lindblad's master equation. Implemented in C++, Quandary uses the message passing paradigm for distributed memory computers that enables scalability to large numbers of compute cores. Accompanied by numerical examples, this paper presents an overview on existing theoretical developments for open optimal quantum control realizing state-to-state transfer, unitary gate optimization as well as state-preparation, and presents the numerical tools and implementation aspect as realized in Quandary, for deployment on modern high-performance computing platforms.

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arXiv2021

Quantum Optimal Control for Pure-State Preparation Using One Initial State

This paper presents a framework for solving the pure-state preparation problem using numerical optimal control. As an example, we consider the case where a number of qubits are dispersively coupled to a readout cavity. We model open system quantum dynamics using the Markovian Lindblad master equation, driven by external control pulses. The main result of this paper develops a basis of density matrices (a parameterization) where each basis element is a density matrix itself. Utilizing a specific objective function, we show how an ensemble of the basis elements can be used as a single initial state throughout the optimization process - independent of the system dimension. We apply the general framework to the specific application of ground-state reset of one and two qubits coupled to a readout cavity.

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arXiv2021

Quantum Physics without the Physics

This report explains the basic theory and common terminology of quantum physics without assuming any knowledge of physics. It was written by a group of applied mathematicians while they were reading up on the subject. The intended audience consists of applied mathematicians, computer scientists, or anyone else who wants to improve their understanding of quantum physics. We assume that the reader is familiar with fundamental concepts of linear algebra, differential equations, and to some extent the theory of Hilbert spaces. Most of the material can be found in the book by Nielsen and Chuang and in the lecture notes on open quantum systems by Lidar. Another excellent online source of information is Wikipedia, even though most of its articles on quantum physics assume a solid understanding of physics.

quant-ph↗

arXiv2021

Spline parameterization of neural network controls for deep learning

Based on the continuous interpretation of deep learning cast as an optimal control problem, this paper investigates the benefits of employing B-spline basis functions to parameterize neural network controls across the layers. Rather than equipping each layer of a discretized ODE-network with a set of trainable weights, we choose a fixed number of B-spline basis functions whose coefficients are the trainable parameters of the neural network. Decoupling the trainable parameters from the layers of the neural network enables us to investigate and adapt the accuracy of the network propagation separated from the optimization learning problem. We numerically show that the spline-based neural network increases robustness of the learning problem towards hyperparameters due to increased stability and accuracy of the network propagation. Further, training on B-spline coefficients rather than layer weights directly enables a reduction in the number of trainable parameters.

cs.LG↗

arXiv2019

Multilevel Initialization for Layer-Parallel Deep Neural Network Training

This paper investigates multilevel initialization strategies for training very deep neural networks with a layer-parallel multigrid solver. The scheme is based on the continuous interpretation of the training problem as a problem of optimal control, in which neural networks are represented as discretizations of time-dependent ordinary differential equations. A key goal is to develop a method able to intelligently initialize the network parameters for the very deep networks enabled by scalable layer-parallel training. To do this, we apply a refinement strategy across the time domain, that is equivalent to refining in the layer dimension. The resulting refinements create deep networks, with good initializations for the network parameters coming from the coarser trained networks. We investigate the effectiveness of such multilevel "nested iteration" strategies for network training, showing supporting numerical evidence of reduced run time for equivalent accuracy. In addition, we study whether the initialization strategies provide a regularizing effect on the overall training process and reduce sensitivity to hyperparameters and randomness in initial network parameters.

cs.LG↗

arXiv2018

A Non-Intrusive Parallel-in-Time Approach for Simultaneous Optimization with Unsteady PDEs

This paper presents a non-intrusive framework for integrating existing unsteady partial differential equation (PDE) solvers into a parallel-in-time simultaneous optimization algorithm. The time-parallelization is provided by the non-intrusive software library XBraid, which applies an iterative multigrid reduction technique to the time domain of existing time-marching schemes for solving unsteady PDEs. Its general user-interface has been extended for computing adjoint sensitivities such that gradients of output quantities with respect to design changes can be computed parallel-in-time alongside with the primal PDE solution. In this paper, the primal and adjoint XBraid iterations are embedded into a simultaneous optimization framework, namely the One-shot method. In this method, design updates towards optimality are employed after each state and adjoint update such that optimality and feasibility of the design and the PDE solution are reached simultaneously. The time-parallel optimization method is validated on an advection-dominated flow control problem which shows significant speedup over a classical time-serial optimization algorithm.

math.OC↗

arXiv2018

A Non-Intrusive Parallel-in-Time Adjoint Solver with the XBraid Library

In this paper, an adjoint solver for the multigrid in time software library XBraid is presented. XBraid provides a non-intrusive approach for simulating unsteady dynamics on multiple processors while parallelizing not only in space but also in the time domain. It applies an iterative multigrid reduction in time algorithm to existing spatially parallel classical time propagators and computes the unsteady solution parallel in time. Techniques from Automatic Differentiation are used to develop a consistent discrete adjoint solver which provides sensitivity information of output quantities with respect to design parameter changes. The adjoint code runs backwards through the primal XBraid actions and accumulates gradient information parallel in time. It is highly non-intrusive as existing adjoint time propagators can easily be integrated through the adjoint interface. The adjoint code is validated on advection-dominated flow with periodic upstream boundary condition. It provides similar strong scaling results as the primal XBraid solver and offers great potential for speeding up the overall computational costs for sensitivity analysis using multiple processors.

math.OC↗

arXiv2015

Simultaneous Single-Step One-Shot Optimization with Unsteady PDEs

The single-step one-shot method has proven to be very efficient for PDE-constrained optimization where the partial differential equation (PDE) is solved by an iterative fixed point solver. In this approach, the simulation and optimization tasks are performed simultaneously in a single iteration. If the PDE is unsteady, finding an appropriate fixed point iteration is non-trivial. In this paper, we provide a framework that makes the single-step one-shot method applicable for unsteady PDEs that are solved by classical time-marching schemes. The One-shot method is applied to an optimal control problem with unsteady incompressible Navier-Stokes equations that are solved by an industry standard simulation code. With the Van-der-Pol oscillator as a generic model problem, the modified simulation scheme is further improved using adaptive time scales. Finally, numerical results for the advection-diffusion equation are presented.

math.OC↗