Related papers: A Local Representation of the Electronic Dielectri…
We address the problem of interacting electrons in an external potential by introducing the occupied spectral density $\rho(\mathbf{r},\omega)$ as fundamental variable. First, we formulate the problem using an embedding framework, and prove…
To understand sparse systems we must account for both strong local atom bonds and weak nonlocal van der Waals forces between atoms separated by empty space. A fully nonlocal functional form [H. Rydberg, B.I. Lundqvist, D.C. Langreth, and M.…
We extend density matrix embedding theory to periodic systems, resulting in an electronic band structure method for solid-state materials. The electron correlation can be captured by means of a local impurity model using various choices of…
Originating from a broken spatial inversion symmetry, ferroelectricity is a functionality of materials with an electric dipole that can be switched by external electric fields. Spontaneous polarization is a crucial ferroelectric property,…
We present the theoretical derivation and numerical implementation of the linear response equations for relativistic quantum electrodynamical density functional theory (QEDFT). In contrast to previous works based on the Pauli-Fierz…
Some of the most spectacular failures of density-functional and Hartree-Fock theories are related to an incorrect description of the so-called static electron correlation. Motivated by recent progress on the N-representability problem of…
We propose an approach to position measurements based on the hypothesis that the action of a position detector on a quantum system can be effectively described by a dissipative disordered potential. We show that such kind of potential is…
Although local Hamiltonians exhibit local time dynamics, this locality is not explicit in the Schr\"{o}dinger picture in the sense that the wavefunction amplitudes do not obey a local equation of motion. We show that geometric locality can…
The response of particle density to a dilation of a periodic potential in an insulator, with or without a fixed background potential or a magnetic field, is shown to be quantized. A similar phenomenon occurs in a quantum Hall system, where…
We investigate the interplay of band structure topology and localization properties of Wannier functions. To this end, we extend a recently proposed compressed sensing based paradigm for the search for maximally localized Wannier functions…
We consider electronic exchange and correlation effects in density-functional calculations of two-dimensional systems. Starting from wave function calculations of total energies and electron densities of inhomogeneous model systems, we…
The dielectric permittivity of liquid water is a fundamental property that underlies its distinctive behaviors in numerious physical, biological, and chemical processes. Within a machine learning framework, we present a unified approach to…
Although continuous symmetry theory has attracted increasing attention in modern chemistry, local symmetry remains under-investigated. As a consequence, the relationship between symmetry and chemical behavior is often obscured, limiting the…
Starting from the random phase approximation for the weakly coupled multiband tightly-bounded electron systems, we calculate the dielectric matrix in terms of intraband and interband transitions. The advantages of this representation with…
For studying the group theoretical classification of the solutions of the density functional theory in relativistic framework, we propose quantum electrodynamical density-matrix functional theory (QED-DMFT). QED-DMFT gives the energy as a…
The interaction of electromagnetic fields with a solid is characterized by several interconnected response functions: the dielectric function $\varepsilon(\omega)$, index of refraction $N(\omega)$, conductivity $\sigma(\omega)$, and optical…
We offer a unified approach to several phenomena related to the electromagnetic vacuum of a complex medium made of point electric dipoles. To this aim, we apply the linear response theory to the computation of the polarization field…
We introduce a generalization (gLDA) of the traditional Local Density Approximation (LDA) within density functional theory. The gLDA uses both the one-electron Seitz radius $\rs$ and a two-electron hole curvature parameter $\eta$ at each…
The classic density-functional theory (DFT) formalism introduced by Hohenberg, Kohn, and Sham in the mid-1960s, is based upon the idea that the complicated N-electron wavefunction can be replaced with the mathematically simpler 1-electron…
Electrostatic interactions in solvents play a major role in biophysical systems. There is a consensus in the literature that the dielectric response of aqueous solutions is nonlocal: polarization depends on the electric field not only at a…