Related papers: Derivatives of spin dynamics simulations

We consider a broad class of dynamic programming (DP) problems that involve a partially linear structure and some positivity properties in their system equation and cost function. We address deterministic and stochastic problems, possibly…

Accurate control of quantum systems requires precise measurement of the parameters that govern the dynamics, including control fields and interactions with the environment. Parameters will drift in time and experiments interleave protocols…

Simulating the unitary dynamics of a quantum system is a fundamental problem of quantum mechanics, in which quantum computers are believed to have significant advantage over their classical counterparts. One prominent such instance is the…

Molecular dynamics simulations have become essential in many areas of atomistic modelling from drug discovery to materials science. They provide critical atomic-level insights into key dynamical events experiments cannot easily capture.…

Magnetic nanomaterials are considered, formed by magnetic nanomolecules with high spins. The problem of spin reversal in these materials is analyzed, which is of interest for the possible use of such materials for quantum information…

This article is aimed at extending the framework of optimal control techniques to the situation where the control field values are restricted to a finite set. We propose a generalization of the standard GRAPE algorithm suited to this…

Molecular dynamics simulation is now a widespread approach for understanding complex systems on the atomistic scale. It finds applications from physics and chemistry to engineering, life and medical science. In the last decade, the approach…

The simulation of power system dynamics poses a computationally expensive task. Considering the growing uncertainty of generation and demand patterns, thousands of scenarios need to be continuously assessed to ensure the safety of power…

The dynamic emulation of non-linear deterministic computer codes where the output is a time series, possibly multivariate, is examined. Such computer models simulate the evolution of some real-world phenomenon over time, for example models…

We introduce a variational algorithm to estimate the likelihood of a rare event within a nonequilibrium molecular dynamics simulation through the evaluation of an optimal control force. Optimization of a control force within a chosen basis…

We present a new approach to simulating Hamiltonian dynamics based on implementing linear combinations of unitary operations rather than products of unitary operations. The resulting algorithm has superior performance to existing simulation…

Most studies in multiparameter estimation assume the dynamics is fixed and focus on identifying the optimal probe state and the optimal measurements. In practice, however, controls are usually available to alter the dynamics, which provides…

The numerical simulation of dynamical phenomena in interacting quantum systems is a notoriously hard problem. Although a number of promising numerical methods exist, they often have limited applicability due to the growth of entanglement or…

Quantum optimal control is central to designing spin manipulation pulses. Gradient-based pulse optimization can be facilitated by either accelerating gradient evaluation or enhancing the convergence rate. In this work, we accelerated…

The past decade has demonstrated increasing interests in using optimal control based methods within coherent quantum controllable systems. The versatility of such methods has been demonstrated with particular elegance within nuclear…

This paper considers an optimization problem for a dynamical system whose evolution depends on a collection of binary decision variables. We develop scalable approximation algorithms with provable suboptimality bounds to provide…

Simulating physical systems is a core component of scientific computing, encompassing a wide range of physical domains and applications. Recently, there has been a surge in data-driven methods to complement traditional numerical simulations…

We study the dynamics of parallel tempering simulations, also known as the replica exchange technique, which has become the method of choice for simulation of proteins and other complex systems. Recent results for the optimal choice of the…

The ability to characterise a Hamiltonian with high precision is crucial for the implementation of quantum technologies. In addition to the well-developed approaches utilising optimal probe states and optimal measurements, the method of…

Invariant conditions for conformable fractional problems of the calculus of variations under the presence of external forces in the dynamics are studied. Depending on the type of transformations considered, different necessary conditions of…