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Multi-center transition metal complexes (MCTMs) with magnetically interacting ions have been proposed as components for information processing devices and storage units. For any practical application of MCTMs as magnetic units, it is…
Classical mechanics and Time Dependent Hartree-Fock (TDHF) calculations of heavy ions collisions are performed to study the rotation of a deformed nucleus in the Coulomb field of its partner. This reorientation is shown to be independent on…
The formalism for the spin interactions in the front form (light-cone) is re-phrased in terms of an instant form formalism. It is shown how to unitarily transform the Brodsky-Lepage spinors to Bj{\o}rken-Drell spinors and to re-phrase the…
Screened range-separated hybrid (SRSH) functionals within generalized Kohn-Sham density functional theory (GKS-DFT) have been shown to restore a general $1/(r\varepsilon)$ asymptotic decay of the electrostatic interaction in dielectric…
The development of systematic effective field theories (EFTs) for nuclear forces and advances in solving the nuclear many-body problem have greatly improved our understanding of dense nuclear matter and the structure of finite nuclei. For…
The asymmetric Hubbard dimer is a model that allows for explicit expressions of the Hartree-Fock (HF) and Kohn-Sham (KS) states as analytical functions of the external potential, $\Delta v$, and of the interaction strength, $U$. We use this…
Evolutions of single-particle energies and Z=64 sub-shell along the isotonic chain of N=82 are investigated in the density dependent relativistic Hartree-Fock (DDRHF) theory in comparison with other commonly used mean field models such as…
We describe the treatment of Rashba spin-orbit coupling (SOC) in interacting many-fermion systems within the auxiliary-field quantum Monte Carlo framework, and present a set of illustrative results. These include numerically exact…
The $GW$ method for calculating quasi-particle energies of solids commonly begin from a DFT Hamiltonian and Kohn-Sham orbitals in a plane wave basis. Screening of the coulomb interaction is implemented using the inverse dielectric function…
Relativistic self-consistent mean-field (SCMF) models naturally account for the coupling of the nucleon spin to its orbital motion, whereas non-relativistic SCMF methods necessitate a phenomenological ansatz for the effective spin-orbit…
We investigate a class of nonminimal derivative couplings between fermions and electromagnetic fields that generate Rashba-like spin--orbit interactions in one-dimensional quantum rings. Starting from a generalized Dirac Lagrangian…
A two-dimensional, fully numerical approach to the solution of four-component Dirac-Fock equation using the moderately long Hermitian basis of B-splines is applied to H, H2+ and H2 in a strong magnetic field. The geometric parameters,…
In positive muon spin rotation and relaxation spectroscopy it is becoming nowadays customary to take advantage of Density Functional Theory (DFT) based computational methods to aid the experimental data analysis. DFT aided muon site…
Although ab-initio calculations of relativistic Brueckner theory lead to large scalar isovector fields in nuclear matter, at present, successful versions of covariant density functional theory neglect the interactions in this channel. A new…
Hyperfine structures of $^{211}$Fr due to the interactions of magnetic dipole ($\mu$), electric quadrupole ($Q$) and magnetic octupole ($\Omega$) moments with the electrons are investigated using the relativistic coupled-cluster (RCC)…
Recently, a microscopically motivated nuclear energy density functional was derived by applying the density matrix expansion to the Hartree-Fock (HF) energy obtained from long-range chiral effective field theory two- and three-nucleon…
We investigate the spin-1/2 relativistic quantum dynamics in the curved space-time generated by a central massive charged object (black hole). This necessitates a study of the coupling of a Dirac particle to the Reissner-Nordstrom…
This paper presents the first implementation of a coupling between advanced wave function theories and molecular density functional theory (MDFT). This method enables the modeling of solvent effect into quantum mechanical (QM) calculations…
Background: Near-barrier fusion can be strongly affected by the coupling between relative motion and internal degrees of freedom of the collision partners. The time-dependent Hartree-Fock (TDHF) theory and the coupled-channels (CC) method…
We present an accurate \textit{ab-initio} tight-binding hamiltonian for the transition-metal dichalcogenides, MoS$_2$, MoSe$_2$, WS$_2$, WSe$_2$, with a minimal basis (the \textit{d} orbitals for the metal atoms and \textit{p} orbitals for…