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Achieving long-range ferrimagnetic order in purely organic systems remains a major challenge in molecular magnetism. Here we report the synthesis and characterization of heterospin-coupling motifs, formed by covalently linking spin-1/2 and…
The Skyrme effective interaction, with its multitude of parameterisations, along with its implemen- tation using the static and time-dependent density functional (TDHF) formalism have allowed for a range of microscopic calculations of…
Accurate predictions of hyperfine structure (HFS) constants are important in many areas of chemistry and physics, from the determination of nuclear electric and magnetic moments to benchmarking of new theoretical methods. We present a…
We present a comparative study of the spatial distribution of the spin density (SD) of the ground state of CuCl2 using Density Functional Theory (DFT), quantum Monte Carlo (QMC), and post-Hartree-Fock wavefunction theory (WFT). A number of…
We investigate one-dimensional harmonically trapped two-component systems for repulsive interaction strengths ranging from the non-interacting to the strongly interacting regime for Fermi-Fermi mixtures. A new and powerful mapping between…
Staring from the Lagrangian density that foots on the meson-propagated picture of nuclear force, the full Hamiltonian, that contains both mean field and pairing contributions, is derived by quantizing the Dirac spinor field in the…
A recently developed version of the configuration interaction (CI) method for open shells with a large number of valence electrons has been used to study two heavy atoms, californium (Cf, Z= 98) and einsteinium (Es, Z= 99). Motivated by…
The spin response functions measured in multi-component fermion gases by means of rf transitions between hyperfine states are strongly constrained by the symmetry of the interatomic interactions. Such constraints are reflected in the spin…
We study the one-dimensional Generalized Dirac Oscillator (GDO) under Doubly Special Relativity (DSR) kinematics. The GDO extends the Dirac oscillator by replacing the linear non-minimal coupling with a general interaction function $f(x)$,…
A quasi-relativistic two-component approach for an efficient calculation of $\mathcal{P,T}$-odd interactions caused by a permanent electric dipole moment of the electron (eEDM) is presented. The approach uses a (two-component) complex…
We present a systematic derivation of effective lattice spin Hamiltonians derived from a rotationally invariant multi-orbital Hubbard model including a term ensuring Hund's rule coupling. The Hamiltonians are derived down-folding the…
We employ density functional theory within a non-collinear framework to investigate the magnetic properties of the octanuclear molecular rings Cr$_8$ and V$_8$. Our aim is to generalize the evaluation of the effective magnetic interactions…
We investigate the effect of hyperfine interactions on ultracold molecular collisions in magnetic fields, using ^{24}Mg(^1S) + ^{14}NH(^3Sigma^-) as a prototype system. We explore the energy and magnetic field dependence of the cross…
Pyrochlore oxides show several fascinating phenomena, such as the formation of heavy fermions and the thermal Hall effect. Although a key to understanding some phenomena may be the Dzyaloshinsky-Moriya (DM) interaction, its microscopic…
We compare two different approaches to investigations of many-electron systems. The first is the Hartree-Fock (HF) method and the second is the Density Functional Theory (DFT). Overview of the main features and peculiar properties of the HF…
The article deals with the extension of the relativistic double-ionization equation-of-motion coupled-cluster (DI-EOMCC) method [H. Pathak et al. Phys. Rev. A 90, 010501(R) (2014)] for the molecular systems. The Dirac-Coulomb (DC)…
This work presents a first time accurate calculation of the magnetic dipole hyperfine structure constants for the ground state and some low-lying excited states of Pb$^+$. By comparing different levels of approximation with experimental…
A complete effective Hamiltonian for relativistic corrections at orders $m\alpha^6$ and $m\alpha^6(m/M)$ in a one-electron molecular system is derived from the NRQED Lagrangian. It includes spin-independent corrections to the energy levels…
Precise characterization of a hyperfine interaction is a prerequisite for high fidelity manipulations of electron and nuclear spins belonging to a hybrid qubit register in diamond. Here, we demonstrate a novel scheme for determining a…
Molecular spin qubits with long spin coherence time as well as non-invasive operation methods on such qubits are in high demand. It was shown that both molecular electronic and nuclear spin levels can be used as qubits. In solid state…