Related papers: Global Method for Electron Correlation
We illustrate a step towards the construction of a power counting in energy-density-functional (EDF) theories, by analyzing the equations of state (EOSs) of both symmetric and neutron matter. Within the adopted strategy, next-to-leading…
We present a novel energy-based localization procedure able to localize molecular orbitals into specific spatial regions. The method is applied to several cases including both conjugated and non-conjugated systems. The obtained localized…
Nonequilibrium dynamics governed by electron-phonon (e-ph) interactions plays a key role in electronic devices and spectroscopies and is central to understanding electronic excitations in materials. The real-time Boltzmann transport…
We present a novel ab-initio single-electron approach to correlated electron dynamics in strong laser fields. By writing the electronic wavefunction as a product of a marginal one-electron wavefunction and a conditional wavefunction, we…
A theoretical description of time correlation functions for electron properties in the presence of a positive ion of charge number Z is given. The simplest case of an electron gas distorted by a single ion is considered. A semi-classical…
A functional $E_{xc}[\rho(\r,\epsilon)]$ is presented, in which the exchange and correlation energy of an electron gas depends on the local density of occupied states. A simple local parametrization scheme is proposed, entirely from first…
Due to the dispersion of optical phonons, long range electron-phonon correlations renormalize downwards the coupling strength in the Holstein model. We evaluate the size of this effect both in a linear chain and in a square lattice for a…
We calculate via the effective field theory (EFT) approach the next-to-next-to-leading order (NNLO) spin1-spin2 conservative potential for a binary. Hereby, we first demonstrate the ability of the EFT approach to go at NNLO in…
The dynamic behavior of scalp potentials (EEG) is apparently due to some combination of global and local processes with important top-down and bottom-up interactions across spatial scales. In treating global mechanisms, we stress the…
The properties of a dilute electron gas, coupled to the lattice degrees of freedom, are studied and compared with the properties of an electron gas at half-filling, where spinless fermions with two orbitals per lattice site are considered.…
A quasi-relativistic two-component approach for an efficient calculation of $\mathcal{P,T}$-odd interactions caused by a permanent electric dipole moment of the electron (eEDM) is presented. The approach uses a (two-component) complex…
We present a computational protocol, based on density matrix perturbation theory, to obtain non-adiabatic, frequency-dependent electron-phonon self-energies for molecules and solids. Our approach enables the evaluation of electron-phonon…
Nonlinear spintronics, which combines nonlinear dynamics and spintronics, opens a new route for controlling spins and spin dynamics beyond conventional spintronics based on linear responses. Strongly correlated electron systems, which can…
The molecular electric dipole, quadrupole and octupole moments of a selected set of 21 spin-compensated molecules are determined employing the extended version of the Piris natural orbital functional 6 (PNOF6), using the triple-$\zeta$…
In this work we propose a novel composite method for accurate calculation of the energies of many-electron atoms. The dominant contribution to the energy (pair energies) are calculated by using explicitly correlated factorisable coupled…
A systematic method for determining correlated wavefunctions of extended systems in the ground and excited states is presented. It allows to fully exploit the power of quantum-chemical programs designed for correlation calculations of…
We introduce natural atomic orbitals as the local projector to define the correlated subspace for DFT + DMFT (density functional theory plus dynamical mean-field theory) calculation. The natural atomic orbitals are found to be stably…
The toolbox for imaging molecules is well-equipped today. Some techniques visualize the geometrical structure, others the electron density or electron orbitals. Molecules are many-body systems for which the correlation between the…
We have presented a consistent electronic transport framework for the two-dimensional extended Holstein's organic molecular-crystal based upon complete quantum-mechanical treatment through the non-equilibrium Green's function (NEGF)…
This paper is about the existence of periodic orbits near an equilibrium point of a two-degree-of-freedom Hamiltonian system. The equilibrium is supposed to be a nondegenerate minimum of the Hamiltonian. Every sphere-like component of the…