Related papers: Slater's exchange paramters for analytic and varia…
We investigate the existence of holomorphic Hartree-Fock solutions using a revised SCF algorithm. We use this algorithm to study the Hartree-Fock solutions for H$_{2}$ and H$_{4}^{2+}$ and report the emergence of holomorphic solutions at…
The excitation of electron shell of a daughter atom in a neutrinoless double $\beta$-decay causes change in shape of the total energy peak of $\beta$ electrons at the end of the energy spectrum. The main parameters of the modified…
Relativistic Hartree-Fock method together with many-body perturbation theory and configuration interaction techniques are used to calculate relativistic energy shifts for frequencies of the strong electric dipole transitions of C III, C IV,…
We present the implementation of a variational finite element solver in the HelFEM program for benchmark calculations on diatomic systems. A basis set of the form $\chi_{nlm}(\mu,\nu,\phi)=B_{n}(\mu)Y_{l}^{m}(\nu,\phi)$ is used, where…
Although many programs have been published for fully numerical Hartree--Fock (HF) or density functional (DF) calculations on atoms, we are not aware of any that support hybrid DFs, which are popular within the quantum chemistry community…
Building upon our previously developed time-dependent Hartree-Fock (TDHF)@$v_W$ method, based on many-body perturbation theory and specifically the Bethe-Salpeter Equation (BSE), we introduce a parameterization scheme for the attenuated…
This paper presents a local energy distribution based hyperparameter determination for stochastic simulated annealing (SSA). SSA is capable of solving combinatorial optimization problems faster than typical simulated annealing (SA), but…
With increasing demand for accurate calculation of isotope shifts of atomic systems for fundamental and nuclear structure research, an analytic energy derivative approach is presented in the relativistic coupled-cluster theory framework to…
The quasiparticle finite amplitude method (QFAM) is extended to describe charge-exchange transitions based on the relativistic Hartree-Bogoliubov model, adopting the point-coupling energy density functional DD-PC1 and a finite-range…
We develop a second order correction to commonly used density functional approximations (DFA) to eliminate the systematic delocalization error. The method, based on the previously developed global scaling correction (GSC), is an exact…
While ab initio many-body techniques have been able to successfully describe the properties of light and intermediate mass nuclei based on chiral effective field theory interactions, neutron-rich nuclei still remain out of reach for these…
Recently there has been a renewed interest in the calculation of exact-exchange and RPA correlation energies for realistic systems. These quantities are main ingredients of the so-called EXX/RPA+ scheme which has been shown to be a…
The energy difference between two iso-electronic systems can be accurately approximated by the alchemical first order Hellmann-Feynmann derivative for the averaged Hamiltonian. This approximation is exact up to third order because…
Formula for calculating the atomic scattering factor for spherical x-ray waves is derived and used to solve the near field effects problem in X-ray Fluorescence Holography theory. A rigorous formalism to calculate the X-ray fluorescence…
A phenomenological alpha-cluster model based on np-pair interactions and the charge symmetry of nuclear force allows one to estimate the Coulomb energy, the Coulomb radius R_C, the Coulomb energy of the last proton interaction with the…
We present a general numerical approach to construct local Kohn-Sham potentials from orbital-dependent functionals within the all-electron full-potential linearized augmented-plane-wave (FLAPW) method, in which core and valence electrons…
The Slater orbitals are the natural basis functions in quantum molecular calculations. Three-center repulsion Coulomb-exchange integrals over Slater orbitals are evaluated analytically with arbitrary orbital exponents, first for linear…
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…
The local alpha strength is proposed to quantify the possibility to form an alpha particle at a specific location inside the nucleus. It also provides the strength of ground and excited states in the residual nuclei after the removal of the…
The exchange part of energy density of the linear Dirac--Hartree--Fock (DHF) model in symmetric nuclear matter is evaluated in a parameter--free closed form and expressed as density functional. After the rearranging terms the relativistic…