Related papers: Efficient calculation of the Coulomb matrix and it…
Material science methods aim at developing efficient computational schemes for describing complex many-body effects and how they are revealed in experimentally measurable properties. Bethe-Salpeter equation in the self-consistent…
A powerful approach to solve the Coulombic quantum three-body problem is proposed. The approach is exponentially convergent and more efficient than the Hyperspherical Coordinate(HC) method and the Correlation Function Hyperspherical…
A double hybrid approximation using the Coulomb-attenuating method (CAM-DH) is derived within range-separated density-functional perturbation theory, in the spirit of a recent work by Cornaton {\it et al.} [Phys. Rev. A 88, 022516 (2013)].…
Recently it was shown that the calculation of quasiparticle energies using the $G_0W_0$ approximation can be performed without computing explicitly any virtual electronic states, by expanding the Green function and screened Coulomb…
An implementation of the Hartree-Fock (HF) method capable of robust convergence for well-behaved arbitrary central potentials is presented. The Hartree-Fock equations are converted to a generalized eigenvalue problem by employing a B-spline…
To address ultimate precision in density-functional-theory calculations we employ the full-potential linearized augmented planewave + local-orbital (LAPW+lo) method and justify its usage as a benchmark method. LAPW+lo and two completely…
An electrodynamical coupled cluster (CC) methodology starting from a covariant formalism and an equal time approximation, and finally based on the Dirac-Fock picture of the electron and positron fields and Coulomb gauge, is given here. The…
In this paper, we consider the Dirac-Coulomb equation for many-particles, to describe the interaction between electrons in the system having many electrons. The four-component wave function will expanding into a finite basis-set, using…
An eikonal expansion is used to provide systematic corrections to the eikonal approximation through order $1/k^2$, where $k$ is the wave number. Electron wave functions are obtained for the Dirac equation with a Coulomb potential. They are…
The local approach to computing electrostatic interactions proposed by Maggs and adapted by Pasichnyk for molecular dynamics simulations is extended to situations where the dielectric background medium is inhomogeneous. We furthermore…
We study the behaviour of total-energy supercell calculations for dipolar molecules and charged clusters. Using a cutoff Coulomb interaction within the framework of a plane-wave basis set formalism, with all other aspects of the method…
Numerical calculations of the electron self-energy without any expansion in the binding nuclear field are required in order to match the rapidly advancing precision of experimental spectroscopy. For the lightest elements, particularly…
One of the greatest efforts of computational scientists is to translate the mathematical model describing a class of physical phenomena into large and complex codes. Many of these codes face the difficulty of implementing the mathematical…
In solid-state physics, energies of molecular systems are usually computed with a plane-wave discretization of Kohn-Sham equations. A priori estimates of plane-wave convergence for periodic Kohn-Sham calculations with pseudopotentials have…
The energy correction associated with the self-energy diagram is the leading (in magnitude) and fundamental (in significance) contribution to the Lamb shift in highly charged ions. Conventional approaches to this correction rely on…
We present an investigation into the use of an explicitly correlated plane wave basis for periodic wavefunction expansions at the level of second-order M{\o}ller-Plesset perturbation theory (MP2). The convergence of the electronic…
As a model of a neutron halo nucleus we consider a neutron bound to an inert core by a zero range force. We study the breakup of this simple nucleus in the Coulomb field of a target nucleus. In the post-form DWBA (or, in our simple model…
An efficient basis set for products of all-electron wave functions is proposed, which comprises plane waves defined over the entire unit cell and orbitals confined to small non-overlapping spheres. The size of the set and the basis…
We describe a practical procedure to calculate the Coulomb matrix elements of 2D spatially separated and confined charge carriers, which are needed for detailed theoretical descriptions of important condensed matter finite systems. We…
We use a suite of high-resolution $N$-body simulations and state-of-the-art perturbation theory to improve the code halofit, which predicts the nonlinear matter power spectrum. We restrict attention to parameters in the vicinity of the…