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We present a simple formalism for the calculation of the derivatives of the electronic density matrix at any order, within density functional theory. Our approach, contrary to previous ones, is not based on the perturbative expansion of the…
Inspired by earlier work on the band-gap problem in insulators, we reexamine the treatment of strongly correlated Hubbard-type models within density-functional theory. In contrast to previous studies, the density is fully parametrized by…
The complex nature of electron-electron correlations is made manifest in the very simple but non-trivial problem of two electrons confined within a sphere. The description of highly non-local correlation and self-interaction effects by…
For a system of n interacting electrons moving in the background of a "homogeneous" potential, we show that, if the single electron Hamiltonian admits a density of states, so does the interacting Hamiltonian. Moreover this integrated…
We construct a stationary density functional for the partition function from a chosen set of one (boson) line irreducible Feynman diagrams. The construction does not proceed by the inversion of a Legendre transform. It is formulated for…
Upon revisiting the Hamiltonian structure of classical wavefunctions in Koopman-von Neumann theory, this paper addresses the long-standing problem of formulating a dynamical theory of classical-quantum coupling. The proposed model not only…
Following two recent papers [Phys. Chem. Chem. Phys. 2015, \textbf{17}, 3196; Mol. Phys. 2015, \textbf{113}, 1843], we perform a larger-scale study of chemical structure in one dimension (1D). We identify a wide, and occasionally…
Description of many-electron systems with a fractional electron number $N_\textrm{tot}$ and fractional spin $M_\textrm{tot}$ is of great importance in physical chemistry, solid state physics and materials science. In this Letter, we provide…
In this work we give a comprehensive derivation of an exact and numerically feasible method to perform ab-initio calculations of quantum particles interacting with a quantized electromagnetic field. We present a hierachy of…
We compare the pole structure of the electronic Green's function obtained by Cluster Dynamical Mean Field Theory to the results from the fractionalized Pair Density Wave idea. In the superconducting phase, we can consider the system in a…
It is proved that the one-particle density matrix $\gamma(x, y)$ for multi-particle systems is analytic away from the nuclei and from the diagonal $x = y$.
A density functional theory (DFT) of lattice fermion models is presented, which uses the single-particle density matrix gamma_{ij} as basic variable. A simple, explicit approximation to the interaction-energy functional W[gamma] of the…
Exact expressions for all the steady-state fields (E, H, D, B) in uniaxial linear media composed of an arbitrary number of layers having arbitrary thicknesses subjected to normal incidence are derived. Generic boundary condition relations…
We present an unambiguous formulation for the total energy density within density-functional theory. We propose that it be used as a tool for the interpretation of computed energy and electronic structure changes during structural…
We present a practical and accurate density functional for the exchange-correlation energy of electrons in two dimensions. The exchange part is based on a recent two-dimensional generalized-gradient approximation derived by considering the…
An exchange energy functional is proposed and tested for obtaining a class of excited-state energies using density-functional formalism. The functional is the excited-state counterpart of the local-density approximation functional for the…
The strong-coupling perturbation theory (SCPT) for correlated electron systems is extended to the case of full Coulomb interaction. The Coulomb mechanism of the orbital polarization is discussed and attention is paid to the importance of…
We use the exact strong-interaction limit of the Hohenberg-Kohn energy density functional to approximate the exchange-correlation energy of the restricted Kohn-Sham scheme. Our approximation corresponds to a highly non-local density…
We present the multi-channel Dyson equation that combines two or more many-body Green's functions to describe the electronic structure of materials. In this work we use it to model photoemission spectra by coupling the one-body Green's…
The crucial part of electromagnetic phenomena in many atmospheric processes is verified by systematized data. The multilayered charged system of clouds represents some dynamically equilibrium structure kept by the ionic and polarization…