Related papers: Role of the action function in defining electronic…
Scattering of electromagnetic (EM) waves by many small particles (bodies) embedded in a homogeneous medium is studied. Physical properties of the particles are described by their boundary impedances. The limiting equation is obtained for…
One of the central problems in quantum mechanics is to determine the ground state properties of a system of electrons interacting via the Coulomb potential. Since its introduction by Hohenberg, Kohn, and Sham, Density Functional Theory…
The GW approximation for the electronic self-energy is an important tool for the quantitative prediction of excited states in solids, but its mathematical exploration is hampered by the fact that it must, in general, be evaluated…
We study here a number of mathematical problems related to our recently introduced neoclassical theory for the electromagnetic phenomena in which charges are represented by complex valued wave functions as in the Schrodinger wave mechanics.…
In the Quantum theory the wave functions form a full and orthonormalized functional space. For this reason we can use the equation on eigenfunctions and eigenstates and find the eigenenergies $E_n$ and eigenfunctions $\Psi_n$ to determine…
To construct an N-representable time-dependent density-functional theory, a generalization to the time domain of the Levy-Lieb (LL) constrained search algorithm is required. That the action is only stationary in the Dirac-Frenkel…
In this paper we propose the idea of expanding the space of variations in standard variational calculations for the energy by considering the wave function $\psi$ to be a functional of a set of functions $\chi: \psi = \psi[\chi]$, rather…
The self consistent version of the density functional theory is presented, which allows to calculate the ground state and dynamic properties of finite multi-electron systems. An exact functional equation for the effective interaction, from…
We present an exact single-electron picture that describes the correlated electron dynamics in strong laser fields. Our approach is based on the factorization of the electronic wavefunction as a product of a marginal and a conditional…
We present a code-independent compact representation of one-electron wavefunctions and other volumetric data (electron density, electrostatic potential, etc.) produced by electronic-structure calculations. The compactness of the…
Wave-like partial differential equations occur in many engineering applications. Here the engineering setup is embedded into the Hilbert space framework of functional analysis of modern mathematical physics. The notion wave-like is a…
A solution of the scattering problem is obtained for the Schr\"odinger equation with the potential of induced dipole interaction, which decreases as the inverse square of the distance. Such a potential arises in the collision of an incident…
This paper derives and demonstrates a new, purely density-based ab initio approach for calculation of the energies and properties of many-electron systems. It is based upon the discovery of relationships that govern the "mechanics" of the…
We introduce a new family of trial wave-functions based on deep neural networks to solve the many-electron Schr\"odinger equation. The Pauli exclusion principle is dealt with explicitly to ensure that the trial wave-functions are physical.…
Density functional theory is generalized to incorporate electron-phonon coupling. A Kohn-Sham equation yielding the electronic density $n_U(\mathbf{r})$, a conditional probability density depending parametrically on the phonon normal mode…
This article presents a systematic theoretical enquiry concerning the conceptual foundations and the nature of phonon-mediated electron-electron interactions. Starting from the fundamental many-body Hamiltonian, we propose a simple scheme…
We report on a many-electron wavefunction theory study for the reaction energetics of hydrogen dissociation on the Si(100) surface. We demonstrate that quantum chemical wavefunction based methods using periodic boundary conditions can…
There are different ways to obtain an exact one-electron theory for a many-electron system, and the exact electron factorization (EEF) is one of them. In the EEF, the Schr\"odinger equation for one electron in the environment of other…
For non-interacting electrons the one-particle density matrix and the related Wannier functions characterize a material as insulating or metallic. Introducing many-body Wannier functions, we show that this characterization can be carried…
An eikonal expansion is developed in order to provide systematic corrections to the eikonal approximation through order 1/k^2, where k is the wave number. The expansion is applied to wave functions for the Klein-Gordon equation and for the…