Related papers: Electronic Structure for Multielectronic Molecules…
The concept of electronic correlations plays an important role in modern condensed matter physics. It refers to interaction effects which cannot be explained within a static mean-field picture as provided by Hartree-Fock theory. Electronic…
A simple method of variational calculations of the electronic structure of a two-electron atom/ion, primarily near the nucleus, is proposed. The method as a whole consists of a standard solution of a generalized matrix eigenvalue equation,…
Density functional theory provides the most widespread framework for the realistic description of the electronic structure of solids, but the description of strongly-correlated systems has remained so far elusive. Here we consider a…
These are introductory lectures to some aspects of the physics of strongly correlated electron systems. I first explain the main reasons for strong correlations in several classes of materials. The basic principles of dynamical mean-field…
Electron localization is the tendency of an electron in a many-body system to exclude other electrons from its vicinity. Using a new natural measure of localization based on the exact manyelectron wavefunction, we find that localization can…
The absorption of a photon and the emission of an electron is not a simple, two-particle process. The complicated many-electron features observed during core photo-ionization can therefore reveal many of the hidden secrets about the ground…
This article reviews recent developments in multiresolution analysis which make it a powerful tool for the systematic treatment of the multiple length-scales inherent in the electronic structure of matter. Although the article focuses on…
The application of molecular dynamics (MD) simulations to the interpretation of Raman scattering spectra is hindered by inability of atomistic simulations to account for the dynamic evolution of electronic polarizability, requiring the use…
We report calculation of the energy spectrum and the spectroscopic properties of the superheavy element ion: Rf^+. We use the 4-component relativistic Dirac-Coulomb Hamiltonian and the multireference configuration interaction (MRCI) model…
Quantum geometry of electronic wavefunctions results in fascinating topological phenomena. A prominent example is the intrinsic anomalous Hall effect (AHE) in which a Hall voltage arises in the absence of an applied magnetic field. The AHE…
Most elemental metals under ambient conditions adopt simple structures such as BCC, FCC and HCP in specific groupings across the Periodic Table, and on compression, many of these elements undergo transitions to surprisingly complex…
We report a new Quantum Mechanical/Molecular Dynamics (QM/MD) simulation loop to model the coupling between the electron and atom dynamics in solid/liquid interfacial systems. The method can describe simultaneously both the quantum…
We present a formal derivation of the many-body perturbation theory for a system of electrons and bosons subject to a nonlinear electron-boson coupling. The interaction is treated at an arbitrary high order of bosons scattered. The…
We investigate the electronic structure of a triatomic Rydberg molecule formed by a Rydberg atom and two neutral ground-state atoms. Taking into account the $s$-wave and $p$-wave interactions we perform electronic structure calculations and…
We derive new general expressions for the fluctuating electromagnetic field outside a homogeneous material surface. The analysis is based on general results from the thermodynamics of irreversible processes, and requires no consideration of…
We study the electromagnetic properties of the nucleon and its excitations in a collective model. In the ensuing algebraic treatment all results for helicity amplitudes and form factors can be derived in closed form in the limit of a large…
Thermalization and its breakdown in interacting quantum many-body systems are governed by mid-spectrum eigenstates, which are typically accessible only in small system sizes amenable to exact diagonalization. Here we demonstrate that the…
A model to describe electronic correlations in energy bands is considered. The model is a generalization of the conventional Hubbard model that allows for the fact that the wavefunction for two electrons occupying the same Wannier orbital…
We investigate the effects of electronic correlations on the Bernevig-Hughes-Zhang model using the real-space density matrix renormalization group (DMRG) algorithm. We introduce a method to probe topological phase transitions in systems…
The exponential computational cost of describing strongly correlated electrons can be mitigated by adopting a reduced density-matrix (RDM)-based description of the electronic structure. While variational two-electron RDM (v2RDM) methods can…