相关论文: Nonabelian density functional theory

In electron density functional theory formal properties of density functionals play an important role in constructing and testing approximate functionals. In this paper it is shown that a set of density functionals satisfy an equation that…

Density functional theory is currently the most widely applied method in electronic structure theory. The Kohn-Sham method, based on a fictitious system of non-interacting particles, is the work horse of the theory. The particular form of…

We describe how density-functional theory, well-known for its many uses in ab initio calculations of electronic structure, can be used to study the ground state of inhomogeneous model Hamiltonians. The basic ideas and concepts are discussed…

Density-functional theory for superfluid systems is developed in the framework of the functional renormalization group based on the effective action formalism. We introduce the effective action for the particle-number and nonlocal pairing…

The formalism developed in the first paper of the series [arXiv:0901.1060] is applied to two thermodynamic systems: (i) of three global observables (the energy, the total electron number and the spin number), (ii) of one global observable…

We showcase the advantages of orbital-free density-potential functional theory (DPFT), a more flexible variant of Hohenberg-Kohn density functional theory. DPFT resolves the usual trouble with the gradient-expanded kinetic energy functional…

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 Hohenberg-Kohn theorem of density functional theory (DFT) for the case of electrons interacting with an external magnetic field (that couples to spin only) is examined in more detail than previously. A unexpected generalization is…

Density Functional Theory relies on universal functionals characteristic of a given system. Those functionals in general are different for the electron gas and for jellium (electron gas with uniform background). However, jellium is…

Based on the Schrodinger equation, exact expressions for the non-relativistic particle energy in the local external field and the external field potential are derived as inhomogeneous density functionals. On this basis, it is shown that,…

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 exchange-correlation energy in Kohn-Sham density functional theory is expressed as a functional of the electronic density and the Kohn-Sham orbitals. An alternative to Kohn-Sham theory is to express the energy as a functional of the…

The fractional quantum Hall effect remains a captivating area in condensed matter physics, characterized by strongly correlated topological order, which manifests as fractionalized excitations and anyonic statistics. Numerical simulations,…

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…

The locality hypothesis in density-functional theory (DFT) states that the functional derivative of the Hohenberg-Kohn universal functional can be expressed as a local multiplicative potential function, and this is the basis of DFT and of…

A density functional theory is developed for fermions in one dimension, interacting via a delta-function. Such systems provide a natural testing ground for questions of principle, as the local density approximation should work well for…

Quantum dots with conduction electrons or holes originating from several bands are considered. We assume the particles are confined in a harmonic potential and assume the electrons (or holes) belonging to different bands to be different…

We present a rigorous formulation of generalized Kohn-Sham density-functional theory. This provides a straightforward Kohn-Sham description of many-body systems based not only on particle-density but also on any other observable. We…

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…

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…