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Density functional theory (DFT) is a fundamental method for simulating quantum chemical properties, but it remains expensive due to the iterative self-consistent field (SCF) process required to solve the Kohn-Sham equations. Recently, deep…
In this paper, we present a novel second order in time mixed finite element scheme for the Cahn-Hilliard-Navier-Stokes equations with matched densities. The scheme combines a standard second order Crank-Nicholson method for the…
We develop two adaptive finite difference methods for the numerical simulation of the Willmore flow, employing the kth-order backward differentiation formula (BDFk) for time discretization, together with monitor functions for dynamic mesh…
Multicomponent bilayer structures arise as the ubiquitous plasma membrane in cellular biology and as blends of amphiphilic copolymers used in electrolyte membranes, drug delivery, and emulsion stabilization within the context of synthetic…
Recently, Flow Matching models have pushed the boundaries of high-fidelity data generation across a wide range of domains. It typically employs a single large network to learn the entire generative trajectory from noise to data. Despite…
Solutions to fractional models inherently exhibit non-smooth behavior, which significantly deteriorates the accuracy and therefore efficiency of existing numerical methods. We develop a two-stage data-infused computational framework for…
In this paper we propose and analyze an energy stable numerical scheme for the Cahn-Hilliard equation, with second order accuracy in time and the fourth order finite difference approximation in space. In particular, the truncation error for…
In this paper, based on a generalized scalar auxiliary variable approach with relaxation (R-GSAV), we construct a class of high-order backward differentiation formula (BDF) schemes with variable time steps for the…
In this paper, we study a novel second-order energy stable Backward Differentiation Formula (BDF) finite difference scheme for the epitaxial thin film equation with slope selection (SS). One major challenge for the higher oder in time…
We propose a variational finite volume scheme to approximate the solutions to Wasserstein gradient flows. The time discretization is based on an implicit linearization of the Wasserstein distance expressed thanks to Benamou-Brenier formula,…
Interfacial Stokes flow can be efficiently computed using the Boundary Integral Equation method. In 3D, the fluid velocity at a target point is given by a 2D surface integral over all interfaces, thus reducing the dimension of the problem.…
Anomalous diffusion is often modelled in terms of the subdiffusion equation, which can involve a weakly singular source term. For this case, many predominant time stepping methods, including the correction of high-order BDF schemes [{\sc…
We show that classical molecular density functional theory (MDFT), here in the homogeneous reference fluid approximation in which the functional is inferred from the properties of the bulk solvent, is a powerful new tool to study, at a…
Boltzmann Generators have emerged as a promising machine learning tool for generating samples from equilibrium distributions of molecular systems using Normalizing Flows and importance weighting. Recently, Flow Matching has helped speed up…
Generating high-quality time-series data is challenging because real-world signals often exhibit multimodal patterns and multiscale dynamics, including oscillations and high-frequency variations. Flow Matching (FM) offers an efficient…
The Cahn-Hilliard equation is one of the most common models to describe phase separation processes in mixtures of two materials. For a better description of short-range interactions between the material and the boundary, various dynamic…
In many interfacial flow systems, variations of surface properties lead to novel and interesting behaviors. In this work a three-dimensional model of flow dynamics for multicomponent vesicles is presented. The surface composition is modeled…
We perform a convergence analysis of a discrete-in-time minimization scheme approximating a finite dimensional singularly perturbed gradient flow. We allow for different scalings between the viscosity parameter $\varepsilon$ and the time…
In this paper, a non-uniform time-stepping convex-splitting numerical algorithm for solving the widely used time-fractional Cahn-Hilliard equation is introduced. The proposed numerical scheme employs the $L1^+$ formula for discretizing the…
We present a numerical scheme for solving a sixth-order Cahn-Hilliard type equation that captures the dynamics of phase transitions in a ternary mixture consisting of two immiscible fluids and a surface active molecule that is amphiphilic.…