Related papers: Studies of Er ionization energy
A new electronic structure model is developed in which the ground state energy of a molecular system is given by a Hartree-Fock-like expression with parametrized one- and two-electron integrals over an extended (minimal + polarization) set…
We present calculations of the energy per particle of pure neutron and symmetric nuclear matter with simplified Argonne nucleon-nucleon potentials for different many-body theories. We compare critically the Brueckner-Hartree-Fock results to…
We introduce one-center method in spherical coordinates to carry out Hartree-Fock calculations. Both the radial wave function and the angular wave function are expanded by B-splines, and the radial knots and angular knots are adjusted to…
We calculate the equation of state (EOS) of spin-polarized nuclear matter in the relativistic Hartree-Fock method. To this end, we employ the relativistic point-coupling model, with which the Fock terms are considerably simplified, reducing…
Spin-polarized isospin asymmetric nuclear matter is studied within the Dirac-Brueckner-Hartree-Fock approach. After a brief review of the formalism, we present and discuss the self-consistent single-particle potentials at various levels of…
We perform unrestricted Hartree-Fock (HF) calculations for electrons in a parabolic quantum dot at zero magnetic field. The crossover from Fermi liquid to Wigner molecule behavior is studied for up to eight electrons and various spin…
Traditional multiconfiguration Hartree-Fock (MCHF) and configuration interaction (CI) methods are based on a single orthonormal orbital basis (OB). For atoms with complicated shell structures, a large OB is needed to saturate all the…
The density-constrained time-dependent Hartree-Fock (DC-TDHF) theory is a fully microscopic approach for calculating heavy-ion interaction potentials and fusion cross sections below and above the fusion barrier. We discuss recent…
This study presents a novel optimisation technique for atomic structure calculations using the Flexible Atomic Code, focussing on complex multielectron systems relevant to $r$-process nucleosynthesis and kilonova modelling. We introduce a…
Fractional-spin errors are inherent in all current approximate density functionals, including Hartree-Fock theory, and their origin has been related to strong static correlation effects. The conventional way to encode fractional-spin…
We calculate binding energies of four molecular solids using the Hartree-Fock (HF) and second-order M{\o}ller-Plesset perturbation theory (MP2). We obtain the energies within many-body expansion (MBE) as well as using periodic boundary…
A previously proposed computational procedure for constructing a set of nonorthogonal strongly localised one-electron molecular orbitals (O. Danyliv, L. Kantorovich - physics/0401107) is applied to a perfect $\alpha$-quartz crystal…
The tensorial form of the spin-other-orbit interaction operator in the formalism of second quantization is presented. Such an expression is needed to calculate both diagonal and off-diagonal matrix elements according to an approach, based…
We investigate the one-body dissipation dynamics in heavy-ion collisions of $^{16}{\rm O}$+$^{16}{\rm O}$ using a fully three-dimensional time-dependent Hartree-Fock (TDHF) theory with the modern Skyrme energy functional and without any…
Systematic calculations of favored signature maximum-spin I_max and unfavored signature I_max - 1 terminating states for [f 7/2 ^ n] and [d 3/2 ^ (-1) f 7/2 ^ (n+1)] configurations (n denotes number of valence particles) in A ~ 44 mass…
Radial, angular and total correlation energies are calculated for four two-electron systems with atomic numbers Z=0-3 confined within an impenetrable sphere of radius R. We report accurate results for the non-relativistic, restricted…
We resume the recent successes of the grid-based tensor numerical methods and discuss their prospects in real-space electronic structure calculations. These methods, based on the low-rank representation of the multidimensional functions and…
We investigate the relation between the entanglement properties of a quantum state and its energy for macroscopic spin models. To this aim, we develop a general method to compute energy bounds for states without certain forms of…
Theoretical approaches to the photoionization of few-electron atoms are discussed. These include nonequilibrium Greens functions and wave function based approaches. In particular, the Multiconfiguration Time-Dependent Hartree-Fock method is…
We compute the free energy of asymmetric nuclear matter in a Brueckner-Hartree-Fock approach at finite temperature, paying particular attention to the dependence on isospin asymmetry. The first- and second-order symmetry energies are…