Related papers: Density Functional Theory for two-dimensional homo…

A relativistic density-functional theory based on a Fock-space effective quantum-electrodynamics (QED) Hamiltonian using the Coulomb or Coulomb-Breit two-particle interaction is developed. This effective QED theory properly includes the…

We represent the free energy functional by a diagrammatic series with tensorial coefficients indexed by powers of length scale. For hard cores, we obtain Percus' exact functional in one dimension and the Kierlik-Rosinberg form of…

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) is one of the most widely used methods for "ab initio" calculations of the structure of atoms, molecules, crystals, surfaces, and their interactions. Unfortunately, the customary introduction to DFT is often…

Orbital-free density functional theory promises to deliver linear-scaling electronic structure calculations. This requires the knowledge of the non-interacting kinetic-energy density functional (KEDF), which should be accurate and must…

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 solution of complex many-body lattice models can often be found by defining an energy functional of the relevant density of the problem. For instance, in the case of the Hubbard model the spin-resolved site occupation is enough to…

A thesis providing a pedagogical introduction to the problem of achieving self-consistency in density functional theory. Contained is an introduction to the framework of Kohn-Sham density functional theory, leading then to the…

A fermion ground state energy functional is set up in terms of particle density, relative pair density, and kinetic energy tensor density. It satisfies a minimum principle if constrained by a complete set of compatibility conditions. A…

In this work we give a comprehensive derivation of an exact and numerically feasible method to perform ab-initio calculations of quantum particles interacting with a quantized electromagnetic field. We present a hierachy of…

Partition density functional theory is a formally exact procedure for calculating molecular properties from Kohn-Sham calculations on isolated fragments, interacting via a global partition potential that is a functional of the fragment…

The advent of the Hohenberg-Kohn theorem in 1964, its extension to finite-T, Kohn-Sham theory, and relativistic extensions provide the well-established formalism of density-functional theory (DFT). This theory enables the calculation of all…

We present an approach based on density-functional theory for the calculation of fundamental gaps of both finite and periodic two-dimensional (2D) electronic systems. The computational cost of our approach is comparable to that of total…

Using the optimized effective potential method in conjunction with the semi-analytical approximation due to Krieger, Li and Iafrate, we have performed fully self-consistent exact exchange-only density-functional calculations for diatomic…

The Hohenberg-Kohn theorem and Kohn-Sham procedure are extended to functionals of the localized intrinsic density of a self-bound system such as a nucleus. After defining the intrinsic-density functional, we modify the usual Kohn-Sham…

The effective action for the charge density and the photon field is proposed as a generalization of the density functional. A simple definition is given for the density functional, as the functional Legendre transform of the generator…

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. In this Part~II of a…

In a recent paper [Phys.~Rev.~A {\bf 89}, 022503 (2014)], the average density approximation (ADA) was implemented to develop a parameter-free, nonlocal kinetic energy functional to be used in the orbital-free density-functional theory of an…

In this short note we argue that Thomas-Fermi Theory the simplest of all density functional theories, although failing to explain features such as binding or stability of negative ions, is surprisingly accurate in estimating sizes of atoms.…

We present an unambiguous formulation for the total energy density within density-functional theory. We propose that it be used as a tool for the interpretation of computed energy and electronic structure changes during structural…