Related papers: Ground-State Quantum-Electrodynamical Density-Func…
We present a rigorous formulation of the time-dependent density functional theory for interacting lattice electrons strongly coupled to cavity photons. We start with an example of one particle on a Hubbard dimer coupled to a single photonic…
A new formalism to describe steady-state electronic and thermal transport in the framework of density functional theory is presented. A one-to-one correspondence is proven between the three basic variables of the theory, i.e., the density…
An interesting fundamental problem in density-functional theory of electronic structure of matter is to construct the exact Kohn-Sham (KS) potential for a given density. The exact potential can then be used to assess the accuracy of…
Polymer self-consistent field theory techniques are used to derive quantum density functional theory without the use of the theorems of density functional theory. Instead, a free energy is obtained from a partition function that is…
The formalism of Kohn and Sham uses a specific (model) hamiltonian which highly simplifies the many-electron problem to that of noninteracting fermions. The theorem of Hohenberg and Kohn tells us that, for a given ground state density, this…
We develop a solution theory for a generalized electro-magneto static Maxwell system in an exterior domain with anisotropic coefficients converging at infinity with a certain rate towards the identity. Our main goal is to treat right hand…
Maxwell's equations in the vacuum can be formally cast in the form of Schr\"odinger's equation. Unfortunately, the vector to which this equation directly applies is not a wavefunction: its amplitude squared is not a probability density but…
The Hohenberg-Kohn theorem of the density functional theory is extended by modifying the Levy constrained-search formulation. The new theorem allows us to choose arbitrary physical quantities as the basic variables which determine the…
The generator-coordinate method is a flexible and powerful reformulation of the variational principle. Here we show that by introducing a generator coordinate in the Kohn-Sham equation of density-functional theory, excitation energies can…
Uniqueness results are established for time-independent finite-energy electromagnetic fields which solve the nonlinear Maxwell--Born--Infeld equations in boundary-free space under the condition that either the charge or current density…
We investigate the coupling between a quantized electromagnetic field in a cavity resonator and a Coulomb interacting electronic system in a nanostructure in an external magnetic field. Effects caused by the geometry of the electronic…
In this work, we provide an overview of how well-established concepts in the fields of quantum chemistry and material sciences have to be adapted when the quantum nature of light becomes important in correlated matter-photon problems.…
A rigorous derivation of the density functional in the Hohenberg-Kohn theory is presented. With no assumption regarding the magnitude of the electric coupling constant $e^2$ (or correlation), this work provides a firm basis for…
Static electric response properties of atoms and molecules are reported within the real-space Cartesian grid implementation of pseudopotential Kohn-Sham (KS) density functional theory (DFT). A detailed systematic investigation is made for a…
The excited states of a charged particle interacting with the quantized electromagnetic field and an external potential all decay, but such a particle should have a true ground state--one that minimizes the energy and satisfies the…
In approximate Kohn-Sham density-functional theory, self-interaction manifests itself as the dependence of the energy of an orbital on its fractional occupation. This unphysical behavior translates into qualitative and quantitative errors…
We introduce Density Functional Theory for inhomogeneous Bose-Fermi mixtures, derive the associated Kohn-Sham equations, and determine the exchange-correlation energy in local density approximation. We solve numerically the Kohn-Sham system…
We propose a practical approximation to the exchange-correlation functional of (time-dependent) density functional theory for many-electron systems coupled to photons. The (time non-local) optimized effective potential (OEP) equation for…
The non-relativistic interacting electron gas in an external field of positively charged massive cores is dealt with in the scheme of second quantization. Ladder operators that change between stationary states of contiguous energy…
This work establishes the algebraic structure of the Kohn-Sham equations to be solved in a density formulation of electron and phonon dynamics, including the superconducting order parameter. A Bogoliubov transform is required to diagonalize…