Related papers: Real Space Approach to Electronic-Structure Calcul…
A coarse-grained computational procedure based on the Finite Element Method is proposed to calculate the normal modes and mechanical response of proteins and their supramolecular assemblies. Motivated by the elastic network model, proteins…
The calculation of electronic properties of materials is an important task of solid state theory, albeit particularly difficult if electronic correlations are strong, for example in transition metals, their oxides and in f-electron systems.…
We present accurate many-body results of the electronic densities in several solid materials, including Si, NaCl, and Cu. These results are obtained using the ab initio auxiliary-field quantum Monte Carlo (AFQMC) method working in a…
The stability, robustness, accuracy, and efficiency of space-time finite element methods crucially depend on the choice of approximation spaces for test and trial functions. This is especially true for high-order, mixed finite element…
This study presents a finite element and virtual element (FE-VE) coupled method for thermomechanical analysis in electronic packaging structures. The approach partitions computational domains strategically, employing FEM for regular…
The atomic-level structure of bulk metallic glasses is a key determinant of their properties. An accurate representation of amorphous systems in computational studies has traditionally required large supercells that are unfortunately…
We propose a new method for calculating total energies of systems of interacting electrons, which requires little more computational resources than standard density-functional theories. The total energy is calculated within the framework of…
We present the Finite Element Method (FEM) for the numerical solution of the multidimensional coefficient inverse problem (MCIP) in two dimensions. This method is used for explicit reconstruction of the coefficient in the hyperbolic…
In this paper, we introduce a new scheme for the efficient numerical treatment of the electronic Schr\"odinger equation for molecules. It is based on the combination of a many-body expansion, which corresponds to the so-called bond order…
A linear algebraic method named the shifted conjugate-orthogonal-conjugate-gradient method is introduced for large-scale electronic structure calculation. The method gives an iterative solver algorithm of the Green's function and the…
We consider the finite element method on locally damaged meshes allowing for some distorted cells which are isolated from one another. In the case of the Poisson equation and piecewise linear Lagrange finite elements, we show that the usual…
The paper addresses a numerical method for solving second order elliptic partial differential equations that describe fields inside heterogeneous media. The scope is general and treats the case of rough coefficients, i.e. coefficients with…
We describe a set of techniques for performing large scale ab initio calculations using multigrid accelerations and a real-space grid as a basis. The multigrid methods provide effective convergence acceleration and preconditioning on all…
To obtain the highest confidence on the correction of numerical simulation programs for the resolution of Partial Differential Equations (PDEs), one has to formalize the mathematical notions and results that allow to establish the soundness…
We present here a Finite Element Method devoted to the simulation of 3D periodic structures of arbitrary geometry. The numerical method based on ARPACK and PARDISO libraries, is discussed with the aim of extracting the eigenmodes of…
We introduce a new Partition of Unity Method for the numerical homogenization of elliptic partial differential equations with arbitrarily rough coefficients. We do not restrict to a particular ansatz space or the existence of a finite…
By the simple finite element method, we study the symplectic, multisymplectic structures and relevant preserving properties in some semi-linear elliptic boundary value problem in one-dimensional and two-dimensional spaces respectively. We…
In this paper, we construct an efficient numerical scheme for full-potential electronic structure calculations of periodic systems. In this scheme, the computational domain is decomposed into a set of atomic spheres and an interstitial…
In this paper, we propose an efficient implementation of combining Dynamical Mean field theory (DMFT) with electronic structure calculation based on the local density approximation (LDA). The pseudo-potential-plane-wave method is used in…
Hybrid density functional calculation is indispensable to accurate description of electronic structure, whereas the formidable computational cost restricts its broad application. Here we develop a deep equivariant neural network method…