Related papers: A many-electron tight binding method for the analy…
We introduce a well-defined and unbiased measure of the strength of correlations in quantum many-particle systems which is based on the relative von Neumann entropy computed from the density operator of correlated and uncorrelated states.…
The analysis of correlation energy of the simplest first approximation of a variational method for the intrashell states of two-electron atoms is the purpose of the present work. This method allows to divide energy of atom on Coulomb and…
We present and discuss some ideas concerning an ``average-pair-density functional theory'', in which the ground-state energy of a many-electron system is rewritten as a functional of the spherically and system-averaged pair density. These…
We show that two electrons confined in a square semiconductor quantum dot have two isolated low-lying energy eigenstates, which have the potential to form the basis of scalable computing elements (qubits). Initialisation, one-qubit and…
We formulate the calculation of the ground-state wavefunction and energy of a system of strongly correlated electrons in terms of scattering matrices. A hierarchy of approximations is introduced which results in an incremental expansion of…
An analytical expression for the current through a single level quantum dot for arbitrary strength of the on-site electron-electron interaction is derived beyond standard mean-field theory. By describing the localised states in terms of…
We present relativistic many-body calculations of total electron binding energy of neutral atoms up to element $Z=120$. Binding energy for ions may be found by subtracting known ionization potentials. Accuracy of the results for $17<Z…
We study the real-time emission of single electrons from a quantum dot coupled to a one dimensional conductor, using exact diagonalization on a discrete tight-binding chain. We show that from the calculation of the time-evolution of the one…
Electron-electron correlation forms the basis of difficulties encountered in many-body problems. Accurate treatment of the correlation problem is likely to unravel some nice physical properties of matter embedded in this correlation. In an…
A framework for developing new approximate electronic structure methods is presented, in which the correlation energy of a many-electron system in the ground state is computed as in the single-reference second-order many-body perturbation…
We develop a model of molecular binding based on the Bohr-Sommerfeld description of atoms together with a constraint taken from conventional quantum mechanics. The model can describe the binding energy curves of H2, H3 and other molecules…
A recent tight-binding scheme provides a method for extending the results of first principles calculations to regimes involving $10^2 - 10^3$ atoms in a unit cell. The method uses an analytic set of two-center, non-orthogonal tight-binding…
The screened electron-electron interaction in a multi-band electron system is calculated within the random phase approximation and in the tight-binding representation. The obtained dielectric matrix contains, beside the usual site-site…
The projection of the eigenfunctions obtained in standard plane-wave first-principle electronic-structure calculations into atomic-orbital basis sets is proposed as a formal and practical link between the methods based on plane waves and…
We investigate different types of collective excitations in a quantum dot containing finite number of electrons at zero magnetic field. To estimate the excitation energies analytically we follow the energy weighted sum-rule approach. We…
The aim of the present contribution is to provide a framework for analyzing and visualizing the correlated many-electron dynamics of molecular systems, where an explicitly time-dependent electronic wave packet is represented as a linear…
A systematic method to account for electron correlation in periodic systems which can predict quantitatively correct band structures of non-conducting solids from first principles is presented. Using localized Hartree-Fock orbitals (both…
New ways to treat electron correlation in electronic structure problems are discussed in the context of many-electron theory. The present work focuses primarily on static correlation. In related work, a method for including dynamical…
By introducing a set of auxiliary equations representing a many-body system, we have derived an extension of the Kohn-Sham scheme for the density functional theory. These equations consist of a Kohn-Sham-type equation determining…
We investigate the possibility of using a transcorrelated Hamiltonian to describe electron correlation. Amethod to obtain transcorrelatedwavefunctionswas developed based on the mathematical framework of the bi-variational principle. This…