Related papers: Analysis of patch-test consistent atomistic-to-con…
By judicious use of extrapolations to the 1-particle basis set limit and $n$-particle calibration techniques, total atomization energies of molecules with up to four heavy atoms can be obtained with calibration accuracy (1 kJ/mol or better,…
We propose a novel finite element method scheme for singularly perturbed advection-diffusion-reaction problems, which combines certain quantum-assisted stabilization scheme with a classical h-adaptive approach to provide automatic error…
We study the weak finite element method solving convection-diffusion equations. A weak finite element scheme is presented based on a spacial variational form. We established a weak embedding inequality that is very useful in the weak finite…
The idea of adaptive perturbation theory is to divide a Hamiltonian into a solvable part and a perturbation part. The solvable part contains the non-interacting sector and the diagonal elements of Fock space from the interacting terms. The…
This work introduces and rigorously analyzes a novel operator-splitting finite element scheme for approximating viscosity solutions of a broad class of constrained second-order partial differential equations. By decoupling the primary PDE…
We present a high-order compact finite difference approach for a class of parabolic partial differential equations with time and space dependent coefficients as well as with mixed second-order derivative terms in $n$ spatial dimensions.…
High-order spatial discretisations and full discretisations of parabolic partial differential equations on evolving surfaces are studied. We prove convergence of the high-order evolving surface finite element method, by showing high-order…
In this work, we present a second-order nonuniform time-stepping scheme for the time-fractional Allen-Cahn equation. We show that the proposed scheme preserves the discrete maximum principle, and by using the convolution structure of…
We present a coupled atomistic-continuum method for the modeling of defects and interface dynamics of crystalline materials. The method uses atomistic models such as molecular dynamics near defects and interfaces, and continuum models away…
A discretization method with non-matching grids is proposed for the coupled Stokes-Darcy problem that uses a mortar variable at the interface to couple the marker and cell (MAC) method in the Stokes domain with the Raviart-Thomas mixed…
In this paper, we propose a new formulation and a suitable finite element method for the steady coupling of viscous flow in deformable porous media using divergence-conforming filtration fluxes. The proposed method is based on the use of…
A finite element discretization is developed for the Cai-Hu model, describing the formation of biological networks. The model consists of a non linear elliptic equation for the pressure $p$ and a non linear reaction-diffusion equation for…
Block copolymers provide a wonderful platform in studying the soft condensed matter systems. Many fascinating ordered structures have been discovered in bulk and confined systems. Among various theories, the self-consistent field theory…
We propose and analyze unfitted finite element approximations for the two-phase incompressible Navier--Stokes flow in an axisymmetric setting. The discretized schemes are based on an Eulerian weak formulation for the Navier--Stokes equation…
A new approximate method to calculate exchange-correlation contributions in the framework of first-principles tight-binding molecular dynamics methods has been developed. In the proposed scheme on-site (off-site) exchange-correlation matrix…
We propose an Extended Hybrid High-Order scheme for the Poisson problem with solution possessing weak singularities. Some general assumptions are stated on the nature of this singularity and the remaining part of the solution. The method is…
Recent developments of high-order CCM have been to extend existing formalism and codes to $s \ge \frac 12$ for both the ground and excited states, and independently to "generalised" expectation values for a wide range of one- and two-body…
We propose a generalized finite element method for the strongly damped wave equation with highly varying coefficients. The proposed method is based on the localized orthogonal decomposition introduced and is designed to handle independent…
The regularity of the solution of elliptic partial differential equa- tions in a polygonal domain with re-entrant corners is, in general, reduced compared to the one on a smooth convex domain. This results in a best approximation property…
A simple third order compact finite element method is proposed for one-dimensional Sturm-Liouville boundary value problems. The key idea is based on the interpolation error estimate, which can be related to the source term. Thus, a simple…