Related papers: Electronic Structure Calculation with the Exact Ps…
The pseudoperturbative shifted-l expansion technique (PSLET) is introduced to determine nodeless states of the 2D Schrodinger equation with an arbitrary cylindrically symmetric potentials. Exact energy eigenvalues and eigenfunctions for the…
The computation of electronic structure properties at the quantum level is a crucial aspect of modern physics research. However, conventional methods can be computationally demanding for larger, more complex systems. To address this issue,…
The electron structure function method is applied to calculate model-independent radiative corrections to an asymmetry of electron-proton scattering. The representations for both spin-independent and spin-dependent parts of the…
The optimized effective potential (OEP) method allows for calculation of the local, effective single particle potential of density functional theory for explicitly orbital-dependent approximations to the exchange-correlation energy…
Hyperbolic-parabolic partial differential equations are widely used for the modeling of complex, multiscale problems. High-order methods such as the discontinuous Galerkin (DG) scheme are attractive candidates for their numerical…
This work considers the Galerkin approximation and analysis for a hyperbolic integrodifferential equation, where the non-positive variable-sign kernel and nonlinear-nonlocal damping with both the weak and viscous damping effects are…
A new algorithm for the efficient numerical approximation of weakly singular integrals over convex polytopes is introduced. Such integrals appear in the Galerkin discretizations of integral equations and nonlocal partial differential…
We present fully numerical electronic structure calculations on diatomic molecules exposed to an external magnetic field at the unrestricted Hartree-Fock limit, using a modified version of a recently developed finite element program,…
A new weak Galerkin (WG) finite element method for solving the second-order elliptic problems on polygonal meshes by using polynomials of boundary continuity is introduced and analyzed. The WG method is utilizing weak functions and their…
We investigate a two-state conformational conversion system and introduce a novel structure-preserving numerical scheme that couples a local discontinuous Galerkin space discretization with the backward Euler time-integration method. The…
The authors propose and analyze a well-posed numerical scheme for a type of ill-posed elliptic Cauchy problem by using a constrained minimization approach combined with the weak Galerkin finite element method. The resulting Euler-Lagrange…
Coulomb corrections for quasi-elastic scattering of electrons by nuclei are calculated using eikonal distorted waves. Corrections to the lowest-order eikonal approximation are included in order to obtain accurate results. Spin-dependent…
This paper introduces a new weak Galerkin (WG) finite element method for second order elliptic equations on polytopal meshes. This method, called WG-FEM, is designed by using a discrete weak gradient operator applied to discontinuous…
The transcorrelated (TC) method performs a similarity transformation on the electronic Schr\"odinger equation via Jastrow factorization of the wave function. This has demonstrated significant advancements in computational electronic…
Several methodologies are developed for large-scale atomistic simulations with fully quantum mechanical description of electron systems. The important methodological concepts are (i) generalized Wannier state, (ii) Krylov subspace and (iii)…
Conductor moving in magnetic field is quite common in electrical equipment. The numerical simulation of such problem is vital in their design and analysis of electrical equipment. The Galerkin finite element method (GFEM) is a commonly…
Petrov-Galerkin formulations with optimal test functions allow for the stabilization of finite element simulations. In particular, given a discrete trial space, the optimal test space induces a numerical scheme delivering the best…
The $GW$ approach of many-body perturbation theory (MBPT) has become a common tool for calculating the electronic structure of materials. However, with increasing number of published results, discrepancies between the values obtained by…
In this paper methods for calculations of multi-center integrals of squared Coulomb potentials and Slater-type orbitals (STO) are derived. These integrals are necessary for accurate lower bounds to energy levels of molecular systems. All…
We present a code-independent compact representation of one-electron wavefunctions and other volumetric data (electron density, electrostatic potential, etc.) produced by electronic-structure calculations. The compactness of the…