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The Hamiltonian of relativistic particles with electric and magnetic dipole moments that interact with an electromagnetic field is determined in the Foldy-Wouthuysen representation. Transition to the semiclassical approximation is carried…
The configuration interaction relativistic Hartree-Fock (CI-RHF) model is developed in this work. Compared to the conventional configuration interaction shell model (CISM), the CI-RHF model can be applied to study the structural properties…
In this study, we use Hubbard-Corrected density functional theory (DFT+$U$) to derive spin model Hamiltonians consisting of Heisenberg exchange interactions up to the fourth nearest neighbors and bi-quadratic interactions. We map the…
The relativistic Hartree-Fock and electron correlation methods without the negative-energy orbital problem are examined on the basis of the quantum electrodynamics (QED) Hamiltonian. First, several QED Hamiltonians previously proposed are…
A previously proposed non-canonical coupled-perturbed Kohn-Sham density functional theory (KS-DFT)/Hartree-Fock (HF) treatment for spin-orbit coupling is here generalized to infinite periodic systems. The scalar-relativistic periodic…
We generalize the recently introduced dual fermion (DF) formalism for disordered fermion systems by including the effect of interactions. For an interacting disordered system the contributions to the full vertex function have to be…
We present unrestricted Hartree Fock method coupled with configuration interaction (CI) method (URHF-CI) suitable for the calculation of ground and excited states of large number of electrons localized by complex gate potentials in…
This thesis is an elaboration of recent results on the holographic re-construction of metric-like interactions in higher-spin gauge theories on anti-de Sitter space (AdS), employing their conjectured holographic duality with free conformal…
Multi-configurational wave functions are known to describe electronic structure across a Born-Oppenheimer surface qualitatively correct. However, for quantitative reaction energies, dynamical correlation originating from the many…
We study indirect exchange interactions between localized spins of magnetic impurities in spin-valley coupled systems described with the Kane-Mele model. Our model captures the main ingredients of the energy bands of 1H transition metal…
The mechanism that restores the pseudo-spin symmetry (PSS) are investigated under the relativistic Hartree-Fock (RHF) approach, by focusing on the in-medium balance between nuclear attractive and repulsive interactions. It is illustrated…
A system of two fermions with different masses and interacting by the Coulomb potential is presented in a completely covariant framework. The spin-spin interaction, including the anomalous magnetic moments of the two fermions, is added by…
The electronic and magnetic structures of $ {\rm ScFe_2} $ and of its dihydride $ {\rm ScFe_2H_2} $ are self-consistently calculated within the density functional theory (DFT) using the all electron augmented spherical wave (ASW) method…
An extension of the Heisenberg Hamiltonian is discussed, that allows to go beyond the standard bilinear spin Hamiltonian taking into account various contributions due to multispin interactions having both chiral and non-chiral character.…
Many chemical systems cannot be described by quantum chemistry methods based on a singlereference wave function. Accurate predictions of energetic and spectroscopic properties require a delicate balance between describing the most important…
Roles of electron correlation effects in the determination of attachment energies, magnetic dipole hyperfine structure constants and electric dipole (E1) matrix elements of the low-lying states in the singly charged cadmium ion (Cd$^+$)…
A large-scale full-configuration-interaction calculation based on Dirac-Coulomb-Breit (DCB) Hamiltonian is performed for the $2\,^1S_0$ and $2\,^3S_1$ states of helium. The operators of the normal and specific mass shifts are directly…
Chemically-active colloids modify the concentration of chemical solutes surrounding them in order to self-propel. In doing so, they generate long-ranged hydrodynamic flows and chemical gradients that modify the trajectories of other…
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…
The computationally expensive evaluation and storage of high-rank reduced density matrices (RDMs) has been the bottleneck in the calculation of dynamic correlation for multireference wave functions in large active spaces. We present a…