Related papers: Freeze-and-release direct optimization method for …
We investigate an optimization problem that arises when working within the paradigm of Data-Driven Computational Mechanics. In the context of the diffusion-reaction problem, such an optimization problem seeks for the continuous primal…
This work discusses the finite element discretization of an optimal control problem for the linear wave equation with time-dependent controls of bounded variation. The main focus lies on the convergence analysis of the discretization…
Calculations of excited states in Green's function formalism often invoke the diagonal approximation, in which the quasiparticle states are taken from a mean-field calculation. Here, we extend the stochastic approaches applied in the…
We present a novel algorithm which can overcome the drawbacks of the conventional linear scaling method with minimal computational overhead. This is achieved by introducing additional constraints, thus eliminating the redundancy of the…
We present a real-space formulation and higher-order finite-difference implementation of periodic Orbital-free Density Functional Theory (OF-DFT). Specifically, utilizing a local reformulation of the electrostatic and kernel terms, we…
State-specific orbital optimized approaches are more accurate at predicting core-level spectra than traditional linear-response protocols, but their utility had been restricted on account of the risk of `variational collapse' down to the…
We present a novel approach for efficient preparation of electronic ground states, leveraging the optimizer ExcitationSolve [J\"ager et al., Comm. Phys. (2025)] and established variational quantum eigensolver-based operator selection…
This paper applies computational techniques of convex stochastic optimization to optimal operation and valuation of electricity storages in the face of uncertain electricity prices. Our approach is applicable to various specifications of…
Distribution system operators (DSO) world-wide foresee a rapid roll-out of distributed energy resources. From the system perspective, their reliable and cost effective integration requires accounting for their physical properties in…
This paper proposes a charge-conserving, variational, spatio-temporal discretization for the drift-kinetic Vlasov-Maxwell system, utilizing finite-elements for the electromagnetic fields and the particle-in-cell approach for the Vlasov…
Legged robots offer several advantages when navigating unstructured environments, but they often fall short of the efficiency achieved by wheeled robots. One promising strategy to improve their energy economy is to leverage their natural…
We consider systematic numerical approximation of a viscoelastic phase separation model that describes the demixing of a polymer solvent mixture. An unconditionally stable discretisation method is proposed based on a finite element…
Entropic optimal transport (EOT) in continuous spaces with quadratic cost is a classical tool for solving the domain translation problem. In practice, recent approaches optimize a weak dual EOT objective depending on a single potential, but…
An adaptive operation strategy for on-demand control of active direct methanol fuel cells (DMFCs) is proposed as an alternative method to enhance the voltage stability. A simplified semi-empirical model is firstly developed to describe I-V…
Diabatic states and the couplings between them are important for quantifying, elucidating, and predicting the rates and mechanisms of many chemical and biochemical processes. Here, we propose and investigate approaches to accurately compute…
In recent decades, cold atom experiments have become increasingly complex. While computers control most parameters, optimization is mostly done manually. This is a time-consuming task for a high-dimensional parameter space with unknown…
We present a new density-functional method of the self-consistent electronic-structure calculation which does not exploit any local density approximations (LDA). We use the exchange-correlation energy which consists of the exact exchange…
The atomic displacements associated with the freezing of metals and salts are calculated by treating crystal growth as an assignment problem through the use of an optimal transport algorithm. Converting these displacements into time scales…
Interest in designing, manufacturing, and using autonomous robots has been rapidly growing during the most recent decade. The main motivation for this interest is the wide range of potential applications these autonomous systems can serve…
The variational quantum eigensolver (VQE) has emerged as one of the leading quantum algorithms for solving electronic structure problems on near-term noisy intermediate-scale quantum devices. However, its practical application to quantum…