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We propose a way to improve energy density functionals (EDFs) in the density functional theory based on the combination of the inverse Kohn--Sham method and the density functional perturbation theory. Difference between the known EDF and…
The volumetric stretch energy has been widely applied to the computation of volume-/mass-preserving parameterizations of simply connected tetrahedral mesh models. However, this approach still lacks theoretical support. In this paper, we…
Modelling interfacial dynamics with soluble surfactants in a multiphase system is a challenging task. Here, we consider the numerical approximation of a phase-field surfactant model with fluid flow. The nonlinearly coupled model consists of…
We present a new charge self-consistent scheme combining Density Functional and Dynamical Mean Field Theory, which uses Green's function of multiple scattering-type. In this implementation the many-body effects are incorporated into the…
We present a numerical modeling workflow based on machine learning (ML) which reproduces the the total energies produced by Kohn-Sham density functional theory (DFT) at finite electronic temperature to within chemical accuracy at negligible…
The computational study of energy storage and conversion processes calls for simulation techniques that can reproduce the electronic response of metal electrodes under electric fields. Despite recent advancements in machine-learning methods…
In this paper, we present a new multiscale model reduction technique for the Stokes flows in heterogeneous perforated domains. The challenge in the numerical simulations of this problem lies in the fact that the solution contains many…
We present an alternative to the Kohn-Sham formulation of density functional theory for the ground-state properties of strongly interacting electronic systems. The idea is to start from the limit of zero kinetic energy and systematically…
We propose and analyze a semi-discrete parametric finite element scheme for solving the area-preserving curve shortening flow. The scheme is based on Dziuk's approach (SIAM J. Numer. Anal. 36(6): 1808-1830, 1999) for the anisotropic curve…
We propose a positivity preserving entropy decreasing finite volume scheme for nonlinear nonlocal equations with a gradient flow structure. These properties allow for accurate computations of stationary states and long-time asymptotics…
In this paper, we propose a robust and efficient numerical framework for simulating multicomponent gas flow in poroelastic media, with a focus on preserving fundamental thermodynamic principles and ensuring computational reliability. The…
In this paper, we consider a nonlinear and nonlocal parabolic model for multi-species ionic fluids and introduce a semi-implicit finite volume scheme, which is second order accurate in space, first order in time and satisfies the following…
A Kohn-Sham (KS) inversion determines a KS potential and orbitals corresponding to a given electron density, a procedure that has applications in developing and evaluating functionals used in density functional theory. Despite the utility…
In this article, we derive fully guaranteed error bounds for the energy of convex nonlinear mean-field models. These results apply in particular to Kohn-Sham equations with convex density functionals, which includes the reduced Hartree-Fock…
We describe a massively parallel implementation of the recently developed discontinuous Galerkin density functional theory (DGDFT) [J. Comput. Phys. 2012, 231, 2140] method, for efficient large-scale Kohn-Sham DFT based electronic structure…
A high-order quasi-conservative discontinuous Galerkin (DG) method is proposed for the numerical simulation of compressible multi-component flows. A distinct feature of the method is a predictor-corrector strategy to define the grid…
We introduce discontinuous spectral-element methods of arbitrary order that are well balanced, conservative of mass, and conservative or dissipative of total energy (i.e., a mathematical entropy function) for a covariant flux formulation of…
Several convex formulation methods have been proposed previously for statistical estimation with structured sparsity as the prior. These methods often require a carefully tuned regularization parameter, often a cumbersome or heuristic…
This paper presents and analyses a Constraint Energy Minimization Generalized Multiscale Finite Element Method (CEM-GMsFEM) for solving single-phase non-linear compressible flows in highly heterogeneous media. The construction of CEM-GMsFEM…
We propose a fully discrete variational scheme for nonlinear evolution equations with gradient flow structure on the space of finite Radon measures on an interval with respect to a generalized version of the Wasserstein distance with…