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The analysis of correlation energy of the simplest first approximation of a variational method for the intrashell states of two-electron atoms is the purpose of the present work. This method allows to divide energy of atom on Coulomb and…
In this paper, we develop high-order splitting methods for linear port-Hamiltonian systems, focusing on preserving their intrinsic structure, particularly the dissipation inequality. Port-Hamiltonian systems are characterized by their…
We investigate quantum inspired algorithms to compute physical observables of quantum many-body systems at finite energies. They are based on the quantum algorithms proposed in [Lu et al. PRX Quantum 2, 020321 (2021)], which use the quantum…
The present contribution concerns the computation of energy eigenvalues of a perturbed anharmonic coulombic potential with irregular singularities using a combination of the Sinc collocation method and the double exponential transformation.…
For solving the $2\to 2,3$ three-body Coulomb scattering problem the Faddeev-Merkuriev integral equations in discrete Hilbert-space basis representation are considered. It is shown that as far as scattering amplitudes are considered the…
Formulas are presented for the recursive generation of four-body integrals in which the integrand consists of arbitrary integer powers (>= -1) of all the interparticle distances r_ij, multiplied by an exponential containing an arbitrary…
With the development of low order scaling methods for performing Kohn-Sham Density Functional Theory, it is now possible to perform fully quantum mechanical calculations of systems containing tens of thousands of atoms. However, with an…
While most work on the quantum simulation of chemistry has focused on computing energy surfaces, a similarly important application requiring subtly different algorithms is the computation of energy derivatives. Almost all molecular…
A program for molecular calculations with B functions is reported and its performance is analyzed. All the one- and two-center integrals, and the three-center nuclear attraction integrals are computed by direct procedures, using previously…
Kohn-Sham spin-density functional theory provides an efficient and accurate model to study electron-electron interaction effects in quantum dots, but its application to large systems is a challenge. An efficient algorithm for the…
In many high energy experiments, the physics quantities are obtained by measuring the cross sections at a few energy points over an energy region. This was referred to as scan experiment. The optimal design of the scan experiment (how many…
We present an efficient second-order finite difference scheme for solving the 2D sine-Gordon equation, which can inherit the discrete energy conservation for the undamped model theoretically. Due to the semi-implicit treatment for the…
Perturbation theory (PT) is often used to model statistical observables capturing the translation and rotation-invariant information in cosmological density fields. PT produces higher-order corrections by integration over linear statistics…
In this work we give a comprehensive derivation of an exact and numerically feasible method to perform ab-initio calculations of quantum particles interacting with a quantized electromagnetic field. We present a hierachy of…
The exchange-correlation energy in Kohn-Sham density functional theory is expressed as a functional of the electronic density and the Kohn-Sham orbitals. An alternative to Kohn-Sham theory is to express the energy as a functional of the…
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…
The method for analytic evaluation of four-particle integrals, proposed by Fromm and Hill, is generalized to include complex exponential parameters. An original procedure of numerical branch tracking for multiple valued functions is…
We calculate resonances in three-body systems with attractive Coulomb potentials by solving the homogeneous Faddeev-Merkuriev integral equations for complex energies. The equations are solved by using the Coulomb-Sturmian separable…
The estimation of low energies of many-body systems is a cornerstone of computational quantum sciences. Variational quantum algorithms can be used to prepare ground states on pre-fault-tolerant quantum processors, but their lack of…
We study the general problem of mixing for ab-initio quantum-mechanical problems. Guided by general mathematical principles and the underlying physics, we propose a multisecant form of Broydens second method for solving the self-consistent…