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We propose an alternative formulation of Many-Body Perturbation Theory that uses the density-functional concept. Instead of the usual four-point integral equation for the polarizability, we obtain a two-point one, that leads to excellent…
We investigate the existence of resonances for two-centers Coulomb systems with arbitrary charges in two dimensions, defining them in terms of generalised complex eigenvalues of a non-selfadjoint deformation of the two-centers Schr\"odinger…
An alternative methodology to evaluate two-electron-repulsion integrals based on numerical approximation is proposed. Computational chemistry has branched into two major fields with methodologies based on quantum mechanics and classical…
While quantum computers have shown significant promise for electronic structure calculations, their potential to accelerate density functional theory (DFT) calculations remains unclear. In this work, we present a qubit-efficient encoding…
Linear scaling quantum chemical methods for Density Functional Theory are extended to the condensed phase at the $\Gamma$-point. For the two-electron Coulomb matrix, this is achieved with a tree-code algorithm for fast Coulomb summation [J.…
Quantum statistical mechanics allows us to extract thermodynamic information from a microscopic description of a many-body system. A key step is the calculation of the density of states, from which the partition function and all…
This paper promotes the differential method as a new fruitful strategy for estimating a ground-state energy of a many-body system. The case of an arbitrary number of attractive Coulombian particles is specifically studied and we make some…
Despite rapid progress in the development of quantum algorithms in quantum computing as well as numerical simulation methods in classical computing for atomic and molecular applications, no systematic and comprehensive electronic structure…
We present an algorithm for quickly generating multiple realizations of N-body simulations to be used, for example, for cosmological parameter estimation from surveys of large-scale structure. Our algorithm uses a new method to resample the…
A new estimator for three-center two-particle Coulomb integrals is presented. Our estimator is exact for some classes of integrals and is much more efficient than the standard Schwartz counterpart due to the proper account of distance…
We demonstrate how the separation of the total energy of a self-bound system into a functional of the internal one-body Fermionic density and a function of an arbitrary wave vector describing the center-of-mass kinetic energy can be used to…
We review the literature on algorithms for estimating the index space in a multi-index model. The primary focus is on computationally efficient (polynomial-time) algorithms in Gaussian space, the assumptions under which consistency is…
The triple differential cross section of $^{208}\rm{Pb}(^6\rm{Li};\alpha,\rm{d})^{208}\rm{Pb}$ elastic Coulomb breakup is calculated using the semiclassical method. We fit the parameters of the Woods-Saxon potential using the experimental…
We report on a methodology for the treatment of the Coulomb energy and potential in Kohn-Sham density functional theory that is free from self-interaction effects. Specifically, we determine the Coulomb potential given as the functional…
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…
Results of our recent highly accurate computations of the Coulomb two-center systems with the unit electrical charges $X^{+} X^{+} e^{-}$ and $X^{+} Y^{+} e^{-}$ are discussed. In particular, we have determined (to very high accuracy) the…
An algorithm for simulation of quantum many-body dynamics having su(2) spectrum-generating algebra is developed. The algorithm is based on the idea of dynamical coarse-graining. The original unitary dynamics of the target observables, the…
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…
Breakup reactions are generally quite complicated, they involve nuclear and electromagnetic forces including interference effects. Coulomb dissociation is an especially simple and important mechanism since the perturbation due to the…
The sixteen-component, no-pair Dirac--Coulomb--Breit equation, derived from the Bethe--Salpeter equation, is solved in a variational procedure using Gaussian-type basis functions for the example of positronium, muonium, hydrogen atom, and…