Related papers: Model Order Reduction for Quantum Molecular Dynami…
We have developed and implemented a new quantum molecular dynamics approximation that allows fast and accurate simulations of dense plasmas from cold to hot conditions. The method is based on a carefully designed orbital-free implementation…
Quantum state tomography is a fundamental task in quantum information science, enabling detailed characterization of correlations, entanglement, and electronic structure in quantum systems. However, its exponential measurement and…
The stochastic finite volume method (SFV method) is a high-order accurate method for uncertainty quantification (UQ) in hyperbolic conservation laws. However, the computational cost of SFV method increases for high-dimensional stochastic…
We present a novel theoretical formulation for performing quantum dynamics in terms of moments within the single-particle description. By expressing the quantum dynamics in terms of increasing orders of moments, instead of single-particle…
In this paper, we introduce a new scheme for the efficient numerical treatment of the electronic Schr\"odinger equation for molecules. It is based on the combination of a many-body expansion, which corresponds to the so-called bond order…
With a specific emphasis on control design objectives, achieving accurate system modeling with limited complexity is crucial in parametric system identification. The recently introduced deep structured state-space models (SSM), which…
The objective of this contribution is to compare two methods proposed recently in order to build efficient reduced-order models for geometrically nonlinear structures. The first method relies on the normal form theory that allows one to…
The present study focuses on a subject of significant interest in fluid dynamics: the identification of a model with decreased computational complexity from numerical code output using Koopman operator theory. A reduced-order modelling…
We present a novel formulation for mesh-free, reduced-order simulation of deformable hyperelastic objects. Existing work in reduced-order elastodynamic simulation represents the input geometry by either meshes, which can be difficult to…
Quantum algorithms for molecular electronic structure have been developed with lower computational scaling than their classical counterparts, but emerging quantum hardware is far from being capable of the coherence,connectivity and gate…
Model order reduction seeks to approximate large-scale dynamical systems by lower-dimensional reduced models. For linear systems, a small reduced dimension directly translates into low computational cost, ensuring online efficiency. This…
Quantum transport and other phenomena are typically modeled by coupling the system of interest to an environment, or bath, held at thermal equilibrium. Realistic bath models are at least as challenging to construct as models for the quantum…
We present an efficient computational approach to perform real-space electronic structure calculations using an adaptive higher-order finite-element discretization of Kohn-Sham density-functional theory (DFT). To this end, we develop an…
Time domain simulations of electromagnetic problems are highly valuable in engineering applications, as they allow for the analysis of transient behavior and broadband responses. These simulations utilize time stepping schemes, where each…
Event-driven molecular dynamics is a valuable tool in condensed and soft matter physics when particles can be modeled as hard objects or more generally if their interaction potential can be modeled in a stepwise fashion. Hard spheres model…
Chemical reactions modeled by ordinary differential equations are finite-dimensional dissipative dynamical systems with multiple time-scales. They are numerically hard to tackle -- especially when they enter an optimal control problem as…
The numerical simulation of electromagnetic transients in fusion devices is essential for analyzing plasma stability and disruptive events. However, it remains computationally demanding due to the large-scale dense systems arising from…
In transitions between different environmental settings, a molecular system inevitably undergoes a range of detectable changes, and the ability to accurately simulate such responses, e.g., in the form of shifts to molecular energies,…
In this work, we focus on reduced order modeling (ROM) techniques for hyperbolic conservation laws with application in uncertainty quantification (UQ) and in conjunction with the well-known Monte Carlo sampling method. Because we are…
This paper discusses a non-intrusive data-driven model order reduction method that learns low-dimensional dynamical models for a parametrized shallow water equation. We consider the shallow water equation in non-traditional form (NTSWE). We…