Related papers: Electronic Structure Calculation with the Exact Ps…

Implementation of Effective Core Potentials (ECPs) into the molecular scattering suite UKRmol+ is presented together with a set of calculations for a range of targets relevant for plasma modeling. Continuum description in scattering and…

We describe a novel iterative strategy for Kohn-Sham density functional theory calculations aimed at large systems (> 1000 electrons), applicable to metals and insulators alike. In lieu of explicit diagonalization of the Kohn-Sham…

This paper is concerned with developing accurate and efficient numerical methods for one-dimensional fully nonlinear second order elliptic and parabolic partial differential equations (PDEs). In the paper we present a general framework for…

We report an all-electron, atomic orbital (AO) based, two-component (2C) implementation of the $GW$ approximation (GWA) for closed-shell molecules. Our algorithm is based on the space-time formulation of the GWA and uses analytical…

The zero range potential is constructed for a system of two particles interacting via the Coulomb potential. The singular part of the asymptote of the wave function at the origin which is caused by the common effect of the zero range…

Weak Galerkin (WG) refers to general finite element methods for partial differential equations in which differential operators are approximated by weak forms through the usual integration by parts. In particular, WG methods allow the use of…

Based on the eigenvector continuation, which is mathematically an instance of the reduced basis method (RBM), we construct an emulator for coupled-channels calculations for heavy-ion fusion reactions at energies around the Coulomb barrier.…

In this paper we apply a well-tested approximation of electron Coulomb distortion effects to the exclusive reaction (e,e'p) in the quasielastic region. We compare the approximate treatment of Coulomb distortion effects to the exact…

Effective interactions that fit the low energy p-$^3$He experimental data have been constructed. They are based on the Resonating Group Method and a modified Orthogonality Condition Model in which Pauli and partly Pauli forbidden states are…

Determining the structure and following the structural evolution of molecules undergoing chemical reactions is one of the key goals of ultrafast molecular physics and chemistry. Recently, Coulomb explosion imaging has emerged as a promising…

Standard approaches to quantum computing require significant overhead to correct for errors. The hardware size for conventional quantum processors in solids often increases linearly with the number of physical qubits, such as for transmon…

It is demonstrated that, within the eikonal approach, the Coulomb corrections to the elastic electromagnetic non-flip and spin-flip proton--nucleus amplitudes are identical when the two amplitudes share the same exponential form factors.…

We report the first electronic structure calculation performed on a quantum computer without exponentially costly precompilation. We use a programmable array of superconducting qubits to compute the energy surface of molecular hydrogen…

We develop a new envelope-function formalism to describe electrons in slowly-varying inhomogeneously strained semiconductor crystals. A coordinate transformation is used to map a deformed crystal back to geometrically undeformed structure…

The electronic structure of the CuO monolayer is investigated taking into account the intra- and interatomic Coulomb interactions on copper and oxygen atoms. Local Coulomb interactions and covalence effects are treated exactly when…

This article deals with the efficient and accurate computation of the electrostatic forces between charged, spherical dielectric particles undergoing mutual polarisation. We use the spectral Galerkin boundary integral equation framework…

Taking into account results of WKB-approximation, we derive exact quantum energies and wave functions of even and odd states in the one-dimensional Coulomb potential

Optimally hybrid numerical solvers were constructed for massively parallel generalized eigenvalue problem (GEP).The strong scaling benchmark was carried out on the K computer and other supercomputers for electronic structure calculation…

We quantify the internal structure of near-threshold bound, virtual, and resonance states in systems where Coulomb and short-range interactions coexist by evaluating the compositeness. Using the Coulomb-modified effective range expansion,…

We discuss our new implementation of the Real-space Electronic Structure method for studying the atomic and electronic structure of infinite periodic as well as finite systems, based on density functional theory. This improved version which…