Related papers: Coupling and Dissociation in Artificial Molecules
Two different approximation schemes for the self-consistent solution of the relativistic Brueckner-Hartree-Fock equation for finite nuclei are discussed using realistic One-Boson-Exchange potentials. In a first scheme, the effects of…
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…
An efficient perturbational treatment of spin-orbit coupling within the framework of high-level multi-reference techniques has been implemented in the most recent version of the COLUMBUS quantum chemistry package, extending the existing…
The applicability of the Hartree-Fock and random phase approximations to models of strongly correlated electrons is discussed. The 2D Hubbard model is analyzed. An antiferromagnetic phase (at half filling) and Fermi liquid behavior (at low…
Accurate modeling of conical intersections is crucial in nonadiabatic molecular dynamics, as these features govern processes such as radiationless transitions and photochemical reactions. Conventional electronic structure methods, including…
Extending density functional theory (DFT) to an {\it ab initio} orbital functional theory (OFT) requires new methodology for nonlocal exchange and correlation potentials. This paper describes such modifications to a standard Dirac-Slater…
The one-band Hubbard model at half-filling on a truncated tetrahedron (C$_{12}$), and on the C$_{60}$ molecule is studied. Within the Hartree-Fock approximation, we find a magnetic-like instability of the `Fermi sea' towards a spin-ordered…
We present a very brief description of the Hartree-Fock method in nuclear structure physics, discuss the numerical methods used to solve the self-consistent equations, and analyze the precision and convergence properties of solutions. As an…
We explore the existence and behaviour of holomorphic restricted Hartree-Fock (h-RHF) solutions for two-electron problems. Through algebraic geometry, the exact number of solutions with $n$ basis functions is rigorously identified as…
We introduce an electronic structure approach for spin symmetry breaking and restoration from the mean-field level. The spin-projected constrained-unrestricted Hartree-Fock (SPcUHF) method restores the broken spin symmetry inherent in…
We examine the logical qubit system of a pair of electron spins in double quantum dots. Each electron experiences a different hyperfine interaction with the local nuclei of the lattice, leading to a relative phase difference, and thus…
We propose a perturbative-variational approach to interacting fermion systems on 1D and 2D lattices at half-filling. We address relevant issues such as the existence of Long Range Order, quantum phase transitions and the evaluation of…
We present a theoretical study of magnetic field driven spin transitions of electrons in coupled lateral quantum dot molecules. A detailed numerical study of spin phases of artificial molecules composed of two laterally coupled quantum dots…
The spherical Hartree-Fock approximation is applied to the $abinitio$ no-core shell model, with a realistic effective nucleon-nucleon interaction in order to investigate the range of its utility. Hartree-Fock results for binding energies,…
We numerically investigate the transport properties of disordered interacting electrons in three dimensions in the metallic as well as in the insulating phases. The disordered many-particle problem is modeled by the quantum Coulomb glass…
Fractional-spin errors are inherent in all current approximate density functionals, including Hartree-Fock theory, and their origin has been related to strong static correlation effects. The conventional way to encode fractional-spin…
The effect of the spin-orbit coupling on the ground state properties of the square-lattice three-band Hubbard model with a single electron per site is studied by a generalized Hartree-Fock approximation. We calculate the full phase diagram…
This review presents a concise, yet comprehensive discussion on the evolution of theoretical methods employed to determine the ground and excited states of molecules in weak and strong magnetic fields. The weak-field cases have been studied…
A quantum interference mechanism of the stripe phase instability in quasi one-dimensional (1D) repulsive electron system is proposed. The leading spin-charge coupling term in Landau functional is derived microscopically. It is shown that…
Disordered quantum antiferromagnets in two-dimensional compounds have been a focus of interest in the last years due to their exotic properties. However, with very few exceptions, the ground states of the corresponding Hamiltonians are…