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We present a weak-relativistic limit comparison between the Kohn-Sham-Dirac equation and its approximate form containing the exchange coupling, which is used in almost all relativistic codes of density-functional theory. For these two…
In this manuscript we provide an outline of the numerical methods used in implementing the density constrained time-dependent Hartree-Fock (DC-TDHF) method and provide a few examples of its application to nuclear fusion. In this approach,…
Based on the standard many-fermion field theory, the authors construct models describing ultracold fermions in a 1D optical lattices by implementing a mode expansion of the fermionic field operator where modes, in addition to space…
The multiconfiguration Dirac-Hartree-Fock (MCDHF) and relativistic configuration interaction (RCI) methods are used to provide excitation energies, radiative transition data, lifetimes, Lande g-factors, hyperfine interaction constants and…
Ideal density-functional approximations (DFAs) should account for dynamic, static, and nondynamic correlation. While common DFAs struggle with the latter two, the Ziegler-Rauk-Baerends-Daul multiplet sum method (MSM) provides a pragmatic…
Density Functional Theory (DFT) is a pivotal method within quantum chemistry and materials science, with its core involving the construction and solution of the Kohn-Sham Hamiltonian. Despite its importance, the application of DFT is…
The self-energy of the Dirac Brueckner-Hartree-Fock calculation in nuclear matter is parametrized by introducing density-dependent coupling constants of isoscalar mesons in the relativistic Hartree-Fock (RHF) approach where isoscalar meson…
We simulate the dc magnetic response of the diluted dipolar-coupled Ising magnet LiHo\(_{0.045}\)Y\(_{0.955}\)F\(_4\) in a transverse field, using exact diagonalization of a two-spin Hamiltonian averaged over nearest-neighbour…
Relativistic calculations of the electronic structure of the superheavy element of the eighth period $-$ eka-francium ($Z=119$) and its homologues, which form the group of alkali metals, are performed in the framework of the…
We present the first implementation and computation of electron spin resonance isotropic hyperfine coupling constants (HFCs) on quantum hardware. As illustrative test cases, we compute the HFCs for the hydroxyl radical (OH$^{\bullet}$),…
In previous work devoted to {\it ab initio} calculations of hyperfine structure constants in nitrogen and fluorine atoms, we observed sizeable relativistic effects, a priori unexpected for such light systems, that can even largely dominate…
The recent development of the density matrix renormalization group (DMRG) method in multireference quantum chemistry makes it practical to evaluate static correlation in a large active space, while dynamic correlation provides a critical…
Improved values of hyperfine coefficients related to the electronic spin-orbit and electron-nucleus spin-spin tensor interactions in the HD$^+$ molecular ion are obtained through numerical calculation of relativistic corrections at the…
A model subspace configuration interaction method is developed to obtain chemically accurate electron correlations by diagonalising a very compact effective Hamiltonian of realistic molecule. The construction of the effective Hamiltonian is…
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…
Response functions in nuclear matter at finite temperature are considered beyond the usual Hartree-Fock (HF) plus Random Phase Approximation (RPA) scheme. The contributions due to the propagator for the dressed nucleons and the…
We showcase the advantages of orbital-free density-potential functional theory (DPFT), a more flexible variant of Hohenberg-Kohn density functional theory. DPFT resolves the usual trouble with the gradient-expanded kinetic energy functional…
An electron density functional approach for the calculation of the nuclear multipole moments is presented. The electronic matrix elements entering the experimentally observed hyperfine electron-nucleus interaction constants in atoms are…
An interaction-round-a-face density-matrix renormalization-group (IRF-DMRG) method is developed for higher integer spin chain models which are rotational invariant. The expressions of the IRF weights associated with the nearest-neighbor…
The formalism based on correlated basis functions and the cluster expansion technique has been recently employed to derive an effective interaction from a realistic nuclear hamiltonian. To gauge the reliability of this scheme, we perform a…