Related papers: Quantum Electrodynamical Density-Functional Theory…
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…
In the density functional (DF) theory of Kohn and Sham, the kinetic energy of the ground state of a system of noninteracting electrons in a general external field is calculated using a set of orbitals. Orbital free methods attempt to…
While in principle exact, Kohn-Sham density functional theory -- the workhorse of computational chemistry -- must rely on approximations for the exchange-correlation functional. Despite staggering successes, present-day approximations still…
A quantitative and predictive theory of quantum light-matter interactions in ultra thin materials involves several fundamental challenges. Any realistic model must simultaneously account for the ultra-confined plasmonic modes and their…
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…
A partial differential eigenvalue equation for the density displacement fields associated with electronic excitations is derived in the framework of density functional theory. Our quantum fluid-dynamical approach is based on a variational…
We introduce a non-equilibrium density-functional theory of local temperature and associated local energy density that is suited for the study of thermoelectric phenomena. The theory rests on a local temperature field coupled to the…
By splitting the Coulomb interaction into long-range and short-range components, we decompose the energy of a quantum electronic system into long-range and short-range contributions. We show that the long-range part of the energy can be…
Systematic description of a spin one-half system endowed with magnetic moment or any other two-level system (qubit) interacting with the quantized electromagnetic field is developed. This description exploits a close analogy between a…
Kohn-Sham (KS) density functional theory (DFT) is a very efficient method for calculating various properties of solids as, for instance, the total energy, the electron density, or the electronic band structure. The KS-DFT method leads to…
We formulate and analyze in detail the ground state quantum electrodynamical density functional theory (QEDFT) for a generalized Dicke model describing a collection of $N$ tight-binding dimers minimally coupled to a cavity photon mode. This…
We present a general multi-component density functional theory in which electrons and nuclei are treated completely quantum mechanically, without the use of a Born-Oppenheimer approximation. The two fundamental quantities in terms of which…
We present the theoretical foundations and the implementation details of a density-functional approach for coupled photons, electrons, and effective nuclei in non-relativistic quantum electrodynamics. Starting point of the formalism is a…
As a proof of principle, self-consistent Kohn--Sham calculations are performed with the exact exchange-correlation functional. Finding the exact functional for even one trial density requires solving the interacting Schr\"odinger equation…
We consider the quantum field theory for a scalar model of the electromagnetic field interacting with a system of two-level atoms. In this setting, we show that it is possible to uniquely determine the density of atoms from measurements of…
One of the potential applications of a quantum computer is solving quantum chemical systems. It is known that one of the fastest ways to obtain somewhat accurate solutions classically is to use approximations of density functional theory.…
We develop a semiclassical density functional theory in the context of quantum dots. Coulomb blockade conductance oscillations have been measured in several experiments using nanostructured quantum dots. The statistical properties of these…
We outline a rigorous method which can be used to solve the many-body Schroedinger equation for a Coulomb interacting electronic system in an external classical magnetic field as well as a quantized electromagnetic field. Effects of the…
We introduce a new functional for simulating ground-state and time-dependent electronic systems within density-functional theory. The functional combines an expression for the exact Kohn-Sham (KS) potential in the limit of complete electron…
Exact density-functional theory is reconstructed here from its convex variational structure as two parallel exact ensemble hierarchies: an interacting hierarchy rooted in Lieb's ensemble formulation and a noninteracting hierarchy rooted in…