Related papers: Studies of Lanthanides 6s Ionization Energy
Recent work found that an analysis formalism based on the Lanczos algorithm allows energy levels to be extracted from Euclidean correlation functions with faster ground-state convergence than effective masses, convergent estimators for…
Multiple spin density waves and related vortex-type magnetic structures in the itinerant electron system with inversion symmetry have been investigated on the basis of the Hubbard model and the generalized Hartree-Fock approximation…
We employ a plaquette basis-generated by coupling the four spins in a $2\times2$ lattice to a well-defined total angular momentum-for the study of Heisenberg ladders with antiferromagnetic coupling. Matrix elements of the Hamiltonian in…
We present an efficient \textit{ab initio} method for calculating the electronic structure and total energy of strongly correlated electron systems. The method extends the traditional Gutzwiller approximation for one-particle operators to…
The spin-1/2 Heisenberg antiferromagnet on an anisotropic triangular lattice (ATL) is an archetypal spin system hosting exotic quantum magnetism and dimensional crossover. However, the progress in experimental research on this field has…
Uranium and plutonium's 5f electrons are tenuously poised between strongly bonding with ligand spd-states and residing close to the nucleus. The unusual properties of these elements and their compounds (eg. the six different allotropes of…
We show that incorporation of strong electron correlations into the Kohn-Sham scheme of band structure calculations leads to a modification of the standard model of the lanthanides and that this procedure removes the existing discrepancy…
We consider the detailed structure of low energy excitations in the periodic spin-1/2 XXZ Heisenberg chain. By performing a perturbative calculation of the non-linear corrections to the Gaussian model, we determine the exact coefficients of…
Laser cooled lanthanide atoms are ideal candidates with which to study strong and unconventional quantum magnetism with exotic phases. Here, we use state-of-the-art closed-coupling simulations to model quantum magnetism for pairs of…
Increasing experimental and theoretical evidence points towards a dual nature of the 5$f$ electrons in actinide-based strongly correlated metallic compounds, with some 5$f$ electrons being localized and others delocalized. In a recent paper…
Total energies of crystal structures can be calculated to high precision using quantum-based density functional theory (DFT) methods, but the calculations can be time consuming and scale badly with system size. Cluster expansions of total…
This chapter discusses contemporary quantum chemical methods and provides general insights into modern electronic structure theory with a focus on heavy-element-containing compounds. We first give a short overview of relativistic…
It is virtually impossible to evaluate the magnetic properties of large anisotropic magnetic molecules numerically exactly due to the huge Hilbert space dimensions as well as due to the absence of symmetries. Here we propose to advance the…
We have implemented the paraxial approximation followed by the time-dependent Hartree-Fock method with frozen core for the single impact ionization of atoms and two-atomic molecules. It reduces the original scattering problem to the…
It has recently been shown that configuration state functions (CSF) with local orbitals can provide a compact reference state for low-spin open-shell electronic structures, such as antiferromagnetic states. However, optimizing a low-spin…
First-principles calculations of the electronic structure, magnetism and structural stability of inverse-Heusler compounds with the chemical formula \textit{X$_2$YZ} are presented and discussed with a goal of identifying compounds of…
We introduce one-center method in spherical coordinates to carry out Hartree-Fock calculations. Both the radial wave function and the angular wave function are expanded by B-splines, and the radial knots and angular knots are adjusted to…
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…
The scissors mode is investigated in the actinides region, including even-even superheavy nuclei up to $^{256}$No, within the Time Dependent Hartree-Fock-Bogoliubov (TDHFB) approach. The solution of TDHFB equations by the Wigner Function…
A new version of a Hartree-Fock program is presented that includes extensions for partially filled f-subshells. The program allows the calculation of term dependent Hartree-Fock orbitals and energies in LS coupling for configurations with…