Related papers: Gradient Flow Based Discretized Kohn-Sham Density …
We present a simulation scheme for discrete-velocity gases based on {\em local thermodynamic equilibrium}. Exploiting the kinetic nature of discrete-velocity gases, in that context, results in a natural splitting of fluxes, and the…
We present a new temporal discretization paradigm for developing energy-production-rate preserving numerical approximations to thermodynamically consistent partial differential equation systems, called the supplementary variable method. The…
We show that finite element discretizations of incompressible flow problems can be designed to ensure preservation/dissipation of kinetic energy not only globally but also locally. In the context of equal-order (piecewise-linear)…
We propose an efficient threshold dynamics method for topology optimization for fluids modeled with the Stokes equation. The proposed algorithm is based on minimization of an objective energy function that consists of the dissipation power…
The $L^2$ gradient flow of the Ginzburg-Landau free energy functional leads to the Allen Cahn equation that is widely used for modeling phase separation. Machine learning methods for solving the Allen-Cahn equation in its strong form suffer…
In this paper, we introduce a Key-point-guided Diffusion probabilistic Model (KDM) that gains precise control over images by manipulating the object's key-point. We propose a two-stage generative model incorporating an optical flow map as…
The electron density of a molecule or material has recently received major attention as a target quantity of machine-learning models. A natural choice to construct a model that yields transferable and linear-scaling predictions is to…
Particle flow (PFL) is an effective method for overcoming particle degeneracy, the main limitation of particle filtering. In PFL, particles are migrated towards regions of high likelihood based on the solution of a partial differential…
We introduced a new electron density n({\epsilon}) by projecting the spatial electron density n(r) onto the energy coordinate {\epsilon} defined with the external potential \upsion (r) of interest. Then, a density functional theory (DFT)…
We study the equation of one-dimensional quasistatic nonlinear viscoelasticity with Dirichlet boundary conditions, in the particular case that the underlying dissipation geometry (provided by the viscosity) is comparable to the Bhattacharya…
In [Bonito et al., J. Comput. Phys. (2022)], a local discontinuous Galerkin method was proposed for approximating the large bending of prestrained plates, and in [Bonito et al., IMA J. Numer. Anal. (2023)] the numerical properties of this…
Kohn-Sham density functional theory (DFT) is the standard method for first-principles calculations in computational chemistry and materials science. More accurate theories such as the random-phase approximation (RPA) are limited in…
We propose a new finite volume renormalization scheme. Our scheme is based on the Gradient Flow applied to both fermion and gauge fields and, much like the Schr\"odinger functional method, allows for a nonperturbative determination of the…
We show that degenerate nonlinear diffusion equations can be asymptotically obtained as a limit from a class of nonlocal partial differential equations. The nonlocal equations are obtained as gradient flows of interaction-like energies…
Modern graphics processing units (GPUs) provide an unprecedented level of computing power. In this study, we present a high-performance, multi-GPU implementation of the analytical nuclear gradient for Kohn-Sham time-dependent density…
We present a tensor-structured algorithm for efficient large-scale DFT calculations by constructing a Tucker tensor basis that is adapted to the Kohn-Sham Hamiltonian and localized in real-space. The proposed approach uses an additive…
The density-functional approach to quantum electrodynamics is extending traditional density-functional theory and opens the possibility to describe electron-photon interactions in terms of effective Kohn-Sham potentials. In this work, we…
We study topology optimization governed by the incompressible Navier-Stokes flows using a phase field model. Novel stabilized semi-implicit schemes for the gradient flows of Allen-Cahn and Cahn-Hilliard types are proposed for solving the…
Liquid crystals are materials that experience an intermediate phase where the material can flow like a liquid, but the molecules maintain an orientation order. The Frank-Oseen model is a continuum model of a liquid crystal. The model…
We introduce in this paper two time discretization schemes tailored for a range of Wasserstein gradient flows. These schemes are designed to preserve mass, positivity and to be uniquely solvable. In addition, they also ensure energy…