Related papers: Model Order Reduction for Quantum Molecular Dynami…
The aim of this article is to propose a new reduced-order modelling approach for parametric eigenvalue problems arising in electronic structure calculations. Namely, we develop nonlinear reduced basis techniques for the approximation of…
Recent research in non-intrusive data-driven model order reduction (MOR) enabled accurate and efficient approximation of parameterized ordinary differential equations (ODEs). However, previous studies have focused on constant parameters,…
Classical simulation of real-space quantum dynamics is challenging due to the exponential scaling of computational cost with system dimensions. Quantum computer offers the potential to simulate quantum dynamics with polynomial complexity;…
We present a computationally efficient approach to solve the time-dependent Kohn-Sham equations in real-time using higher-order finite-element spatial discretization, applicable to both pseudopotential and all-electron calculations. To this…
We introduce a nonlinear stochastic model reduction technique for high-dimensional stochastic dynamical systems that have a low-dimensional invariant effective manifold with slow dynamics, and high-dimensional, large fast modes. Given only…
Quantum simulation promises to address many challenges in fields ranging from quantum chemistry to material science, and high-energy physics, and could be implemented in noisy intermediate-scale quantum devices. A challenge in building good…
We introduce a scheme for molecular simulations, the Deep Potential Molecular Dynamics (DeePMD) method, based on a many-body potential and interatomic forces generated by a carefully crafted deep neural network trained with ab initio data.…
Here we describe an approach for simulating electronic structure on quantum computers with significantly lower asymptotic complexity than prior work. The approach uses a real-space first-quantised representation of the molecular Hamiltonian…
We extend a localized model order reduction method for the distributed finite element solution of elliptic boundary value problems in the cloud. We give a computationally efficient technique to compute the required inner product matrices…
Solvation effect might have a tremendous influence on chemical reactions. However, precise quantum chemistry calculations are most often done either in vacuum neglecting the role of the solvent or using continuum solvent model ignoring its…
The interplay of electronic and nuclear degrees of freedom presents an outstanding problem in condensed matter physics and chemistry. Computational challenges arise especially for large systems, long time scales, in nonequilibrium, or in…
In this paper, an $\mathscr{H}_2$ norm-based model reduction method for linear quantum systems is presented, which can obtain a physically realizable model with a reduced order for closely approximating the original system. The model…
Reduced Order Modeling is of paramount importance for efficiently inferring high-dimensional spatio-temporal fields in parametric contexts, enabling computationally tractable parametric analyses, uncertainty quantification and control.…
For general nonlinear mechanical systems, we derive closed-form, reduced-order models up to cubic order based on rigorous invariant manifold results. For conservative systems, the reduction is based on Lyapunov Subcenter Manifold (LSM)…
In a world made of atoms, the computer simulation of molecular systems, such as proteins in water, plays an enormous role in science. Software packages that perform these computations have been developed for decades. In molecular…
Simulating physical systems governed by Lagrangian dynamics often entails solving partial differential equations (PDEs) over high-resolution spatial domains, leading to significant computational expense. Reduced-order modeling (ROM)…
The molecular energies of chemical systems have been successfully calculated on quantum computers, however, more attention has been paid to the dynamic process of chemical reactions in practical application, especially in catalyst design,…
Quantum chemical calculations on quantum computers have been focused mostly on simulating molecules in gas-phase. Molecules in liquid solution are however most relevant for Chemistry. Continuum solvation models represent a good compromise…
This article presents numerical recipes for simulating high-temperature and non-equilibrium quantum spin systems that are continuously measured and controlled. The notion of a spin system is broadly conceived, in order to encompass…
Droplets form a cornerstone of the spatiotemporal organization of biomolecules in cells. These droplets are controlled using physical processes like chemical reactions and imposed gradients, which are costly to simulate using traditional…