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A field theory is developed for a thermodynamical description of array of parallel non-singular screw dislocations in elastic cylinder. The partition function of the system is considered in the functional integral form. Self-energy of the…
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 report a method for the evaluation of the one-loop self-energy, to all orders in the external binding field, using a Gaussian basis set expansion. This choice of basis is motivated by its widespread use in molecular calculations. For a…
Basing on the relation between the Coulomb Green function and the Green function of harmonic oscillator, the algebraic representation of the many-particle Coulomb Green function in the form of annihilation and creation operators is…
We present two new algorithms for the computation of the q-integer linear decomposition of a multivariate polynomial. Such a decomposition is essential for the treatment of q-hypergeometric symbolic summation via creative telescoping and…
A double-index atomic partitioning of the molecular first-order density matrix is proposed. Contributions diagonal in the atomic indices correspond to atomic density matrices, whereas off-diagonal contributions carry information about the…
Corrections to the superallowed beta decay matrix elements are evaluated in perturbation theory using the notion of the isovector monopole resonance. The calculation avoids the separation into different contributions and thus presents a…
To perform efficient many-body calculations in the framework of the exact diagonalization of the Hamiltonian one needs an appropriately tailored Fock basis built from the single-particle orbitals. The simplest way to compose the basis is to…
A numerical implementation scheme is presented for the recently developed many-body diffusion approach for identical particles, in the case of harmonic potentials. The procedure is free of the sign problem, by the introduction of the…
Absolute binding energies of core electrons in molecules and bulk materials can be efficiently calculated by spin paired density-function theory employing a $\Delta$ Kohn-Sham ($\Delta$KS) scheme corrected by offsets that are highly…
Quantum many-body theory has witnessed tremendous progress in various fields, ranging from atomic and solid-state physics to quantum chemistry and nuclear structure. Due to the inherent computational burden linked to the ab initio treatment…
Kohn-Sham density functional theory is one of the most widely used electronic structure theories. In the pseudopotential framework, uniform discretization of the Kohn-Sham Hamiltonian generally results in a large number of basis functions…
This study provides a computationally effective deconvolution algorithm capable to reconstruct piled-up events in scintillating detector systems with high count rate where fully digitized waveforms are available. A fixed-point iteration…
Single Particle Imaging techniques at X-ray lasers have made significant strides, yet the challenge of determining the orientation of freely rotating molecules during delivery remains. In this study, we propose a novel method to partially…
The method of calculation of the resonance characteristics is developed for the metastable states of the Coulomb three-body (CTB) system with two disintegration channels. The energy dependence of K-matrix in the resonance region is…
The structure of the second 2$^+$ resonance in $^{6}$Li is investigated with special emphasis on its isospin 0 components. The wave functions are computed in a three-body model ($\alpha$+$n$+$p$) using the hyperspherical adiabatic expansion…
We provide a detailed discussion of the low-energy proton-deuteron system in pionless effective field theory, considering both the spin-quartet and doublet S-wave channels. Extending and amending our previous work on the subject, we…
This paper proposes a second-order accurate numerical scheme for the Patlak-Keller-Segel system with various mobilities for the description of chemotaxis. Formulated in a variational structure, the entropy part is novelly discretized by a…
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…
With purely classical tools a model for a bouncer-walker system of an elementary particle will be derived in this work which reflects the old idea of de Broglie's particle-wave duality. This model contains, on the one hand, a possible…