Related papers: A convergence analysis of a structure-preserving g…
The Kohn-Sham method uses a single model system, and corrects it by a density functional the exact user friendly expression of which is not known and is replaced by an approximated, usable, model. We propose to use instead more than one…
We propose to expand the territory of density functional theory to strongly correlated electrons by reformulating the Kohn-Sham scheme in the representation of fractionalized particles. We call it the ``KS* scheme.'' Using inhomogeneous…
In this paper, we present a new computational framework to approximate a Cahn-Hilliard-Navier-Stokes model with variable density and degenerate mobility that preserves the mass of the mixture, the pointwise bounds of the density and the…
In this paper, we investigate numerically a diffuse interface model for the Navier-Stokes equation with fluid-fluid interface when the fluids have different densities \cite{Lowengrub1998}. Under minor reformulation of the system, we show…
Accurate high-speed flow simulations of practical interest require numerical methods with high-resolution properties. In this paper, we present an extension and demonstration of the high-accuracy Gradient-based reconstruction and…
We perform numerical analysis of a nonlinear gradient flow, which can be regarded as a parabolic minimal surface problem or a regularised total variation flow, using the gradient discretisation method (GDM). GDM is a unified convergence…
The self consistent version of the density functional theory is presented, which allows to calculate the ground state and dynamic properties of finite multi-electron systems. An exact functional equation for the effective interaction, from…
Kohn-Sham density functional theory calculations using conventional diagonalization based methods become increasingly expensive as temperature increases due to the need to compute increasing numbers of partially occupied states. We present…
This article presents stability and convergence analyses of subgrid multiscale stabilized finite element formulation of non-Newtonian power-law fluid flow model strongly coupled with variable coefficients Advection-Diffusion-Reaction…
We present a fully discrete convergent finite difference scheme for the Q-tensor flow of liquid crystals based on the energy-stable semi-discrete scheme by Zhao, Yang, Gong, and Wang (Comput. Methods Appl. Mech. Engrg. 2017). We prove…
Recently, a new connection between density functional theory and kinetic theory has been proposed. In particular, it was shown that the Kohn-Sham (KS) equations can be reformulated as a macroscopic limit of the steady-state solution of a…
In this paper we establish a rigorous gradient flow structure for one-dimensional Kimura equations with respect to some Wasserstein-Shahshahani optimal transport geometry. This is achieved by first conditioning the underlying stochastic…
This paper is concerned with a rigorous convergence analysis of a fully discrete Lagrangian scheme for the Hele-Shaw flow, which is the fourth order thin-film equation with linear mobility in one space dimension. The discretization is based…
This paper presents a novel mass-conservative mixed multiscale method for solving flow equations in heterogeneous porous media. The media properties (the permeability) contain multiple scales and high contrast. The proposed method solves…
In this paper, a new semi-discrete version of the Carleman estimate-based convexification globally convergent numerical method is developed. It is used for the delivery of the starting point for the training procedure of deep learning. An…
Predictivity of the Kohn-Sham approach to dynamical problems, when regarded as an initial value problem in a time-dependent density functional framework, is analysed for a class of models for which the argument devised in the work of Maitra…
One of the most powerful strategies to address properties of real many-body systems is to incorporate data obtained for models, for example, to use data of the homogeneous electron gas in order to build the Local Density Approximation for…
The elastic energy of a bending-resistant interface depends both on its geometry and its material composition. We consider such a heterogeneous interface in the plane, modeled by a curve equipped with an additional density function. The…
Molecular dynamics simulations are indispensable for exploring the behavior of atoms and molecules. Grounded in quantum mechanical principles, quantum molecular dynamics provides high predictive power but its computational cost is dominated…
We extend density matrix embedding theory to periodic systems, resulting in an electronic band structure method for solid-state materials. The electron correlation can be captured by means of a local impurity model using various choices of…