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The spin interaction of a hole confined in a quantum dot with the surrounding nuclei is described in terms of an effective magnetic field. We show that, in contrast to the Fermi contact hyperfine interaction for conduction electrons, the…
We propose a method for generating high-fidelity multipartite spin-entanglement of ultracold atoms in an optical lattice in a short operation time with a scalable manner, which is suitable for measurement-based quantum computation. To…
Spin interactions in relativistic quark-antiquark system in magnetic field is considered in the framework of the relativistic Hamiltonian, derived from the QCD path integral. The formalism allows to separate spin-dependent terms from the…
This work presents a theory to unify the two independent theoretical frameworks of Kohn-Sham (KS) density functional theory (DFT) and reduced density matrix functional theory (RDMFT). The generalization of the KS orbitals to hypercomplex…
Strongly correlated systems have long been a central and highly non-trivial topic in condensed matter physics. At the non-interacting level, strong correlation can be associated with powerful (near) degeneracies between occupied and…
We calculate Heisenberg-type magnetic exchange interactions for SrMnO$_3$ under isotropic volume expansion using an approach that is based on total energy variations due to infinitesimal spin rotations around a given reference state. Our…
Quasifission is the primary reaction mechanism that limits the formation of superheavy nuclei and consequently an important ingredient for choosing the best target-projectile combinations for the heavy element searches. Quasifission is…
We explore the derivation of interatomic exchange interactions in ferromagnets within density-functional theory (DFT) and the mapping of DFT results onto a spin Hamiltonian. We delve into the problem of systems comprising atoms with strong…
We consider higher-order corrections to hyperfine coefficients related to the spin-orbit and spin-spin tensor interactions in hydrogen molecular ions. The $m\alpha^7 \ln(\alpha)$-order radiative correction is derived in the NRQED framework.…
Density functional theory (DFT) is widely used to predict chemical properties, but its accuracy is limited by functional approximations and their approximate self-consistent densities. Density-corrected DFT (DC-DFT) is the study of the…
We present a new ab initio approach to study molecules containing heavy atoms strongly interacting with quantum fields in optical devices. The theory has been derived from the relativistic quantum electrodynamics (QED) introducing the…
An new and accurate scheme to calculate the interatomic Dzyaloshinskii-Moriya interaction (DMI) parameters is presented, which is based on the fully relativistic Korringa-Kohn-Rostoker Green function (KKR-GF) technique. Corresponding…
The analysis of nuclear magnetic resonance parameters, such as the indirect nuclear spin-spin coupling constants, in terms of contributions from localised molecular orbitals is a commonly used approach for gaining a deeper understanding of…
Since thermal fluctuations become more important as dimensions shrink, it is expected that low-dimensional magnets are more sensitive to lattice distortions and phonons than bulk systems are. Here we present a fully relativistic…
Understanding the quantum dynamics of spin defects and their coherence properties requires accurate modeling of spin-spin interaction in solids and molecules, for example by using spin Hamiltonians with parameters obtained from…
We investigate the effects of Dzyaloshinsky-Moriya (DM) interactions on the frustrated $J_1$-$J_2$ kagome-Heisenberg model using the pseudo-fermion functional-renormalization-group (PFFRG) technique. In order to treat the off-diagonal…
Relativistic Hartree-Fock-Bogoliubov (RHFB) theory with density-dependent meson-nucleon couplings is presented. The integro-differential RHFB equations are solved by expanding the different components of the quasi-particle spinors in the…
A successful and promising device for the physical implementation of electron spin-valley based qubits is the Transition Metal Dichalcogenide monolayer (TMD-ML) semiconductor quantum dot. The electron spin in TMD-ML semiconductor quantum…
Efficiently recovering dynamic correlation in strongly correlated systems without incurring prohibitive computational costs remains a central challenge in quantum chemistry. In this Perspective, we review and benchmark methods capable of…
We show that the spin-and-space unrestricted Hartree-Fock method, in conjunction with the companion step of the restoration of spin and space symmetries via Projection Techniques (when such symmetries are broken), is able to describe the…