Related papers: A paradigm system for strong correlation and charg…
By using the measure of concurrence, mode entanglement of an electron moving in four kinds of one-dimensional determined and random potentials is studied numerically. The extended and local- ized states can be distinguished by mode…
The ordering of N equally charged particles (-e) moving in two dimensions and confined by a Coulomb potential, resulting from a displaced positive charge Ze is discussed. This is a classical model system for atoms. We obtain the…
We describe an efficient theoretical criterion, suitable for indistinguishable particles to quantify the quantum correlations of any pure two-fermion state, based on the Slater rank concept. It represents the natural generalization of the…
Ab initio electronic structure methods give accurate results for small systems, but do not scale well to large systems. Chemical insight tells us that molecular functional groups will behave approximately the same way in all molecules,…
The combination of density-functional theory with other approaches to the many-electron problem through the separation of the electron-electron interaction into a short-range and a long-range contribution (range separation) is a successful…
An outstanding challenge in chemical computation is the many-electron problem where computational methodologies scale prohibitively with system size. The energy of any molecule can be expressed as a weighted sum of the energies of…
Long-range interactions and electric response are essential for accurate modeling of condensed-phase systems, but capturing them efficiently remains a challenge for atomistic machine learning. Traditionally, these two phenomena can be…
Molecular dynamics simulation is used to investigate the crystallization of a classical two-dimensional electron system, in which electrons interact with the Coulomb repulsion. From the positional and the orientational correlation…
Methods for estimating the correlation energy of molecules and other electronic systems are discussed based on the assumption that the correlation energy can be partitioned between atomic regions. In one method, the electron density is…
We study electrons hopping on a kagome lattice at third filling described by an extended Hubbard Hamiltonian with on-site and nearest-neighbour repulsions in the strongly correlated limit. As a consequence of the commensurate filling and…
Correspondences between the Thomson Problem and atomic electron shell-filling patterns are observed as systematic non-uniformities in the distribution of potential energy necessary to change configurations of $N\le 100$ electrons into…
We investigate entanglement of strongly interacting fermions in spatially inhomogeneous environments. To quantify entanglement in the presence of spatial inhomogeneity, we propose a local-density approximation (LDA) to the entanglement…
Electrostatic interactions fundamentally govern the structure, stability, and dynamics of charged (bio)matter, yet the impact of heterogeneous and anisotropic charge distributions on the behavior of protein solutions remains elusive. Here,…
In this paper, we address the role of electron-electron interactions on the velocities of spin and charge transport in one-dimensional systems typified by conjugated polymers. We employ the Hubbard model to model electron-electron…
In this dissertation, I explore interactions between matter and propagating light. The electromagnetic field is modeled as a reservoir of quantum harmonic oscillators successively streaming past a quantum system. Each weak and fleeting…
We present a qualitative model for a fundamental process in molecular electronics: the change in conductance upon bond breaking. In our model a diatomic molecule is attached to spin-polarized contacts. Employing a Hubbard Hamiltonian,…
We consider the Kondo-Hubbard model with ferromagnetic exchange coupling $% J_{H}$, showing that it is an approximate effective model for late transition metal-O linear systems. We study the dependence of the charge and spin gaps…
We perform the quantitative evaluation of the entanglement dynamics in scattering events between two insistinguishable electrons interacting via Coulomb potential in 1D and 2D semiconductor nanostructures. We apply a criterion based on the…
The electronic charge density plays a central role in determining the behavior of matter at the atomic scale, but its computational evaluation requires demanding electronic-structure calculations. We introduce an atom-centered,…
In this review we consider those processes in condensed matter that involve the irreversible flow of energy between electrons and nuclei that follows from a system being taken out of equilibrium. We survey some of the more important…