Related papers: Chemistry in One Dimension
One dimensional systems are under intense investigation, both from theoretical and experimental points of view, since they have rather peculiar characteristics which are of both conceptual and technological interest. We analyze the…
We consider a model of three electrons and one hole confined in a two-dimensional (2D) plane, interacting with one another through Coulomb forces. Using a Ritz variational method we find an upper bound of \approx -0.0112me^4/8\pi^2 \epsilon…
We theoretically characterize interactions, energetics, and chemical reaction paths in ionic two-body and three-body systems of alkali-metal and alkaline-earth-metal atoms in the context of modern experiments with cold hybrid ion-atom…
A new approach to chemical bonding is introduced in order to provide an improved understanding of the connection between basic quantum mechanics and the covalent pair bond. It's focus is on the fact that the energy of the bond is largely…
The electronic properties of single-layer antimony are studied by a combination of first-principles and tight-binding methods. The band structure obtained from relativistic density functional theory is used to derive an analytic…
We investigate the one-dimensional Coulomb potential with application to a class of quasirelativistic systems, so-called Dirac-Weyl materials, described by matrix Hamiltonians. We obtain the exact solution of the shifted and truncated…
Isolated electrons resting above a helium surface are predicted to have a bound spectrum corresponding to a one-dimensional hydrogen atom. But in fact, the observed spectrum is closer to that of a quantum-defect atom. Such a model is…
We find an unexpected scaling in the correlation energy of artificial atoms, i.e., harmonically confined two-dimensional quantum dots. The scaling relation is found through extensive numerical examinations including Hartree-Fock,…
The single-molecule magnet $\mathrm{[Ni(hmp)(MeOH)Cl]_4}$ is studied using both density functional theory (DFT) and the DFT+U method, and the results are compared. By incorporating a Hubbard-U like term for both the nickel and oxygen atoms,…
Describing the Coulomb interactions between electrons in atomic or molecular systems is an important step to help us obtain accurate results for the different observables in the system. One convenient approach is to separate the dynamic…
We consider an electronic bound state of the usual, non-relativistic, molecular Hamiltonian with Coulomb interactions, fixed nuclei, and N electrons (N>1). Near appropriate electronic collisions, we determine the regularity of the…
Stimulated by recent works highlighting the indispensable role of Coulomb interactions in the formation of helical chains and chiral electronic order in the elemental chalcogens, we explore the p-orbital Hubbard model on a one-dimensional…
Non-relativistic Helium-like ions $(-e,-e,Ze)$ with static nucleus in a $d-$dimensional space $\mathbb{R}^d$ ($d>1$) are considered. Assuming $r^{-1}$ Coulomb interactions, a 2-parametric correlated Hylleraas-type trial function is used to…
We use a mean-field (Hartree-like) approach to study the conductance of a strongly localized electron system in two dimensions. We find a crossover between a regime where Coulomb interactions modify the conductance significantly to a regime…
The one-particle reduced density matrix functional theory in its natural orbital functional (NOF) version is used to study strongly correlated electrons. We show the ability of the Piris NOF 7 (PNOF7) to describe non-dynamic correlation…
A novel Gaussian-Sinc mixed basis set for the calculation of the one-electron electronic structure within a uniform magnetic field in three dimensions is presented. The one-electron system is used to demonstrate the utility of this new…
Determining the strength of electronic correlations of correlated electrons plays important roles in accurately describing the electronic structures and physical properties of transition-metal (TM) perovskite oxides. Here, we study the…
The model of two electrons with Coulomb interaction on a two-dimensional (2D) disordered lattice is considered. It is shown that the interaction can give a sharp transition to delocalized states in a way similar to the Anderson transition…
Coulomb interactions that occur in electronic structure calculations are correlated by allowing basis function components of the interacting densities to polarize, thereby reducing the magnitude of the interaction. Exchange integrals of…
We study the quantum dynamics of a strongly correlated electron pair in a one-dimensional lattice, focusing on the occurrence of local dissociation/pairing mechanisms induced by a site energy defect. To this end, we simulate the time…