Related papers: Electron Correlation by Exchange Mapping in Electr…
It has been experimentally shown that negative exchange interactions can arise in a linear three-dot system when a two-electron double quantum dot is exchange coupled to a larger quantum dot containing on the order of one hundred electrons.…
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…
We investigate the attosecond response of the electronic cloud of a molecular system to an outer-valence ionization. The time needed for the remaining electrons to respond to a sudden perturbation in the electronic structure of the molecule…
We extracted, from strongly-correlated ab-initio calculations, a complete model for the chain subsystem of the $Sr_{0.4}Ca_{13.6}Cu_{24}O_{41}$ incommensurate compound. A second neighbor $t-J+V$ model has been determined as a function of…
Density-functional studies of the electronic structures and exchange interaction parameters have been performed for a series of ferromagnetic full Heusler alloys of general formula Co$_2$MnZ (Z = Ga, Si, Ge, Sn), Rh$_2$MnZ (Z = Ge, Sn, Pb),…
The energy and analytic gradient are developed for FMO combined with the Hartree-Fock method augmented with three empirical corrections (HF-3c). The auxiliary basis set approach to FMO is extended to perform pair interaction energy…
Transport properties of asymmetric molecular structure are studied within the kinetic equation approach, taking into consideration the electron interaction in the self-consistent manner (SCF procedure). The device is made of a molecule…
For a system with the ion beam co-propagating with the electron beam, such as a traditional electron cooler or a Coherent electron Cooler (CeC), the recombination rate is an important observable for matching the energy of the electrons with…
Quantitatively accurate electronic structure calculations rely on the proper description of electron correlation. A judicious choice of the approximate quantum chemistry method depends upon the importance of dynamic and nondynamic…
The accurate resolution of the chemical properties of strongly correlated systems, such as biradicals, requires the use of electronic structure theories that account for both multi-reference as well as dynamic correlation effects. A variety…
Molecular structure is often considered as emerging from the decoherence effect of the environment. Electrons are part of the environment of the nuclei in a molecule. In this work, their contribution to the classical-like geometrical…
Fully relativistic approach to evaluate the correlation effects in highly charged ions is presented. The interelectronic-interaction contributions of first and second orders in $1/Z$ are treated rigorously within the framework of…
Recent trends of ab initio studies and progress in methodologies for electronic structure calculations of strongly correlated electron systems are discussed. The interest for developing efficient methods is motivated by recent discoveries…
We present an extension of the spin-adapted configuration-interaction method for the computation of four electrons in a quasi two-dimensional quantum dot. By a group-theoretical decomposition of the basis set and working with relative and…
Ab-initio correlation results for an idealized high Tc-compound are compared to density functional (DF) calculations for the same system. It is shown that and why the DF-charge distribution is wrong. The largest deficiency arises for the…
We perform total energy calculations based on the tight-binding Hamiltonian scheme (i) to study the structural properties and energetics of the extended {311} defects depending upon their dimensions and interstitial concentrations and (ii)…
Implementation of Effective Core Potentials (ECPs) into the molecular scattering suite UKRmol+ is presented together with a set of calculations for a range of targets relevant for plasma modeling. Continuum description in scattering and…
Reliably interpreting spectra from electron-ionized cosmic plasmas requires accurate ionization balance calculations for the plasma in question. However, much of the atomic data needed for these calculations have not been generated using…
We model the exchange-correlation (XC) energy density of the Si crystal and atom as calculated by variational Monte Carlo (VMC) methods with a gradient analysis beyond the local density approximation (LDA). We find the Laplacian of the…
We present an alternative one-electron equation for resolving many-electron problem to one-electron approximation and including the exchange and correlation effects in an analytical way, thereby fulfilling the requirements for ab initio…