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We formulate a rigorous method for calculating a nonadiabatic (frequency-dependent) exchange-correlation (XC) kernel required for correct description of both equilibrium and nonequilibrium properties of strongly correlated systems within…
For defining the conductance of single molecule junctions with a redox functionality in an electrochemical cell, two conceptually different electron transport mechanisms, namely coherent tunnelling and vibrationally induced hopping compete…
We derive a local approximation for the correlation energy in two-dimensional electronic systems. In the derivation we follow the scheme originally developed by Colle and Salvetti for three dimensions, and consider a Gaussian approximation…
A review of the approximations in any time-dependent density functional calculation of excitation energies is given. The single-pole approximation for the susceptibility is used to understand errors in popular approximations for the…
In this paper we examine the effects of electron-hole asymmetry as a consequence of strong correlations on the electronic Raman scattering in the normal state of copper oxide high temperature superconductors. Using determinant quantum Monte…
A three-dimensional weak coupling BCS model with an {\it anisotropic} pairing interaction in momentum space is reported. It exhibits an anisotropic gap in accord with recent experimental observations for high-$T_c$ oxides. The gap ratio ${2…
We have carried out theoretical investigations of electron correlation effects on the atomic properties of the Ca atom trapped inside an attractive spherically symmetric potential well of an endohedral fullerene C$_{60}$ cluster.…
Popular approximations to the exchange-correlation (xc) energy of density functional theory do not yield the spatial `step' structures in the exact xc potential which are necessary to describe dissociation and electron excitation with the…
We study the formation of electron-hole pairs for disordered systems in the limit of weak electron-hole interactions. We find that both attractive and repulsive interactions lead to electron-hole pair states with large localization length…
The single-site two-electron exchange amplitude J_sd between the Cu 4s and Cu 3d_{x^2-y^2} states is found to be the pairing mechanism of high-T_c overdoped cuprates. The noninteracting part of the Hamiltonian spans the copper Cu 4s, Cu…
Following Hollins et al. [J. Phys.: Condens. Matter 29, 04LT01 (2017)], we invert the electronic ground state densities for various semiconducting and insulating solids calculated using several density functional approximations within the…
The elementary CuO2 plane sustaining cuprate high-temperature superconductivity occurs typically at the base of a periodic array of edge-sharing CuO5 pyramids. Virtual transitions of electrons between adjacent planar Cu and O atoms,…
Coupled two-dimensional electron-hole bilayers provide a unique platform to study strongly correlated Bose-Fermi mixtures in condensed matter. Electrons and holes in spatially separated layers can bind to form interlayer excitons, composite…
We analyze the full counting statistics (FCS) of a single-site quantum dot coupled to multiple metallic electrodes in the normal state and a superconductor for arbitrary transmission. We present an analytical solution of the problem taking…
Hybrid density functional (HDF) approximations usually deliver higher accuracy than local and semilocal approximations to the exchange-correlation functional, but this comes with drastically increased computational cost. Practical…
Metallic solids are a challenging target for wavefunction-based electronic structure theories and have not been studied in great detail by such methods. Here, we use coupled-cluster theory with single and double excitations (CCSD) to study…
The electron pairing mechanism by the interfacial charge-induced adsorption mode of high-temperature superconductors is revealed. For the YBCO superconductors, the coupling of electrons and valence-flexible state of oxygen ions forms a…
We derive an approximate local density functional for the exchange-correlation energy to be used in density-functional calculations of two-dimensional systems. In the derivation we employ the Colle-Salvetti wave function within the scheme…
We contrast {\it four} distinct versions of the BCS-Bose statistical crossover theory according to the form assumed for the electron-number equation that accompanies the BCS gap equation. The four versions correspond to explicitly…
An electrodynamical coupled cluster (CC) methodology starting from a covariant formalism and an equal time approximation, and finally based on the Dirac-Fock picture of the electron and positron fields and Coulomb gauge, is given here. The…