Related papers: 1-Density Operators and Algebraic Version of The H…
General theorem describing a relation between diagonal of one-electron density matrix and a certain class of many-electron ensembles of determinant states is proved. As a corollary to this theorem a constructive proof of sufficiency of…
Approximate solution of the ensemble representability problem for density operators of arbitrary order is obtained. This solution is closely related to the ``Q condition'' of A.J.Coleman. The representability conditions are formulated in…
The Hohenberg-Kohn theorem plays a fundamental role in density functional theory, which has become a basic tool for the study of electronic structure of matter. In this article, we study the Hohenberg-Kohn theorem for a class of external…
The Hohenberg-Kohn theorem, a cornerstone of electronic density functional theory, concerns uniqueness of external potentials yielding given ground densities of an ${\mathcal N}$-body system. The problem is rigorously explored in a universe…
Given a vector space of microscopic quantum observables, density functional theory is formulated on its dual space. A generalized Hohenberg-Kohn theorem and the existence of the universal energy functional in the dual space are proven. In…
Density functional theory (DFT) has become a basic tool for the study of electronic structure of matter, in which the Hohenberg-Kohn theorem plays a fundamental role in the development of DFT. Unfortunately, the existing proofs are…
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…
The Hohenberg-Kohn theorem of density-functional theory (DFT) is broadly considered the conceptual basis for a full characterization of an electronic system in its ground state by just the one-body particle density. Part I of this review…
At the basis of much of computational chemistry is density functional theory, as initiated by the Hohenberg-Kohn theorem. The theorem states that, when nuclei are fixed, nuclear potentials are determined by $1$-electron densities. We recast…
In this work, the definition of the density operator on quantum states in Hilbert spaces and some of its aspects relevant in thermodynamics and information-theoretical entropy calculations are given. In this framework, a physical model…
An extended electron model fully recovers many of the experimental results of quantum mechanics while it avoids many of the pitfalls and remains generally free of paradoxes. The formulation of the many-body electronic problem here resembles…
A detailed analysis of density-functional theory for quantum-electrodynamical model systems is provided. In particular, the quantum Rabi model, the Dicke model, and a generalization of the latter to multiple modes are considered. We prove a…
We study reflexivity and structure properties of operator algebras generated by representations of the discrete Heisenberg semi-group. We show that the left regular representation of this semi-group gives rise to a semi-simple reflexive…
In this paper, we show that the ground-state density of any non-interacting Schr\"odinger operator on the one-dimensional torus with potentials in a certain class of distributions is strictly positive. This result together with recent…
Forty-five years after the point de d\'epart [1] of density functional theory, its applications in chemistry and the study of electronic structures keep steadily growing. However, the precise form of the energy functional in terms of the…
Starting with the quantum Liouville equation, we write the density operator as the product of elements respectively in the left and right ideals of an operator algebra and find that the Schrodinger picture may be expressed through two…
We consider the problem of existence of the diagonal representation for operators in the space of a family of generalized coherent states associated with an unitary irreducible representation of a (compact) Lie group. We show that necessary…
A generalization of the Kohn--Sham approach is derived where the correlation-energy functional depends on the one-particle density matrix of noninteracting states and on the external potential from the interacting target-state. The…
It is demonstrated that the original reductio ad absurdum proof of the generalization of the Hohenberg-Kohn theorem for ensembles of fractionally occupied states for isolated many-electron Coulomb systems with Coulomb-type external…
A rigorous derivation of the density functional via the effective action in the Hohenberg-Kohn theory is outlined. Using the auxiliary field method, in which the electric coupling constant $e^2$ need not be small, we show that the loop…