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We propose a trajectory-based quasiclassical method for approximating dynamics in condensed phase systems. Building upon the previously developed Optimized Mean Trajectory (OMT) approximation that has been used to compute linear and…
We develop a method for multidimensional optimisation using flow equations. This method is based on homotopy continuation in combination with a maximum entropy approach. Extrema of the optimising functional correspond to fixed points of the…
We present a deep learning approximation, stochastic optimization based, method for wave kinetic equations. To build confidence in our approach, we apply the method to a Smoluchowski coagulation equation with multiplicative kernel for which…
We investigate the optimization of flexible tailored real-space Jastrow factors for use in the transcorrelated (TC) method in combination with highly accurate quantum chemistry methods such as initiator full configuration interaction…
The problem of minimizing a separable convex function under linearly coupled constraints arises from various application domains such as economic systems, distributed control, and network flow. The main challenge for solving this problem is…
We present an adaptive reduced-order model for the efficient time-resolved simulation of fluid-structure interaction problems with complex and non-linear deformations. The model is based on repeated linearizations of the structural balance…
This paper introduces an interacting-particle optimization method tailored to possibly non-convex composite optimization problems, which arise widely in signal processing. The proposed method, \emph{ProxiCBO}, integrates consensus-based…
We investigate multi-physical topology optimization for microfluidic mixers employing the phase-field model. The optimization problem is formulated using a modified Ginzburg-Landau free energy functional. To eliminate fluid blockage in…
A quantum Monte Carlo method is presented for determining multi-determinantal Jastrow-Slater wave functions for which the energy is stationary with respect to the simultaneous optimization of orbitals and configuration interaction…
We present a novel method for guaranteeing linear momentum in learned physics simulations. Unlike existing methods, we enforce conservation of momentum with a hard constraint, which we realize via antisymmetrical continuous convolutional…
We present a unified convergence analysis for first order convex optimization methods using the concept of strong Lyapunov conditions. Combining this with suitable time scaling factors, we are able to handle both convex and strong convex…
Much recent interest has focused on the design of optimization algorithms from the discretization of an associated optimization flow, i.e., a system of differential equations (ODEs) whose trajectories solve an associated optimization…
To simulate the interaction of ocean waves with marine structures, coupling approaches between a potential flow model and a viscous model are investigated. The first model is a fully nonlinear potential flow (FNPF) model based on the…
Algorithms based on the particle flow approach are becoming increasingly utilized in collider experiments due to their superior jet energy and missing energy resolution compared to the traditional calorimeter-based measurements. Such…
In the context of fluid flows, the coupled Ostrovsky equations arise when two distinct linear long wave modes have nearly coincident phase speeds in the presence of background rotation. In this paper, nonlinear waves in a stratified fluid…
In molecular dynamics, penalized overdamped Langevin dynamics are used to model the motion of a set of particles that follow constraints up to a parameter $\varepsilon$. The most used schemes for simulating these dynamics are the Euler…
We present a Jastrow-factor-inspired variant of coupled cluster theory that accurately describes both weak and strong electron correlation. Compatibility with quantum Monte Carlo allows for variational energy evaluations and an…
In this paper, we introduce an iterative numerical method to solve systems of nonlinear equations. The third-order convergence of this method is analyzed. Several examples are given to illustrate the efficiency of the proposed method.
A high order time stepping applied to spatial discretizations provided by the method of lines for hyperbolic conservations laws is presented. This procedure is related to the one proposed in Qiu and Shu (SIAM J Sci Comput 24(6):2185-2198,…
This paper presents an applied analysis of local and global methods, with a focus on the Horn-Schunck algorithm for optical flow computation. We explore the theoretical and practical aspects of local approaches, such as the Lucas-Kanade…