Related papers: Studies of Er ionization energy
Scanning probe microscopy and spectroscopy, and more recently in combination with electron spin resonance, have allowed the direct observation of electron dynamics on the single-atom limit. The interpretation of data is strongly depending…
The alternative separation of exchange and correlation energies proposed by Toulouse et al. [Theor. Chem. Acc. 114, 305 (2005)] is explored in the context of multi-configuration range-separated density-functional theory. The new…
An implementation of the Hartree-Fock (HF) method capable of robust convergence for well-behaved arbitrary central potentials is presented. The Hartree-Fock equations are converted to a generalized eigenvalue problem by employing a B-spline…
We demonstrate behaviors of correlation effects in the calculations of atomic properties through two commonly employed many-body methods; namely multiconfiguration Dirac-Hartree-Fock (MCDHF) and relativistic coupled-cluster (RCC) methods.…
The Brueckner--Hartree--Fock formalism is applied to study spin polarized neutron matter properties. Results of the total energy per particle as a function of the spin polarization and density are presented for two modern realistic…
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…
We introduce an efficient finite-element approach for large-scale real-space pseudopotential density functional theory (DFT) calculations incorporating noncollinear magnetism and spin-orbit coupling. The approach, implemented within the…
The study of highly charged electronic and muonic hydrogen-like ions, provides an intriguing way to probe the internal structure of their atomic nuclei. In this work, we use nuclear structure calculations to accurately calculate the…
We study the convergence properties of nuclear binding energies and two-neutron separation energies obtained with self-consistent mean-field calculations based on the Hartree-Fock-Bogolyubov (HFB) method with Gogny-type effective…
Density functional theory (DFT) provides a theoretical framework for efficient and fairly accurate calculations of the electronic structure of molecules and crystals. The main features of density functional theory are described and DFT…
The internal energies, including transverse and longitudinal parts, of quantum Heisenberg systems for arbitrary spin S are investigated by the double-time Green's function method. The expressions for ferromagnetic (FM) and antiferromagnetic…
An effective set of the Hartree-Fock (HF) equations are derived for electrons of the muonic systems, i.e., molecules containing a positively charged muon, conceiving the muon as a quantum oscillator, which are completely equivalent to the…
We show an application of the functional-renormalization-group aided density functional theory to the homogeneous electron gas with arbitrary spin polarization, which gives the energy density functional in the local spin density…
A general reformulation of the exchange energy of $5f$-shell is applied in the analysis of the magnetic structure of various actinides compounds in the framework of LDA+U method. The calculations are performed in an efficient scheme with…
The ab initio quasirelativistic Hartree-Fock method developed specifically for the calculation of spectral parameters of heavy atoms and highly charged ions was applied to determine atomic data for tungsten ions. The correlation effects…
This article illustrates a completely algebraic method to obtain the energy levels of a massive spin-1 particle moving in a constant magnetic field. In the process to obtain the energy levels the wave function was written by harmonic…
We present a computational approach to infinite nuclear matter employing Hartree-Fock theory, many-body perturbation theory and coupled cluster theory. These lectures are closely linked with those of chapters 9, 10 and 11 and serve as input…
We compute the orbital magnetization in real materials by evaluating a recently discovered formula for periodic systems, within density functional theory. We obtain improved values of the orbital magnetization in the ferromagnetic metals…
The angular momentum operators for a system of two spin-zero indistinguishable particles are constructed, using Isham's Canonical Group Quantization method. This mathematically rigorous method provides a hint at the correct definition of…
Algebraic diagrammatic construction (ADC) theory is a computationally efficient and accurate approach for simulating electronic excitations in chemical systems. However, for the simulations of excited states in molecules with unpaired…