Related papers: Energy Continuity in Degenerate Density Functional…
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…
A mathematical model of the evolution of plane perturbations in the cosmological statistical system of completely degenerate scalar-charged fermions with Higgs scalar interaction for short-wave perturbations is formulated. These disturbance…
This work reports an extensive study of three-dimensional topological ordered phases that, in one of the directions behave like usual topological order concerning mobility of excitations, but in the perpendicular plane manifest type-II…
Typical density functional theory (DFT) and approximations thereto solve the many-electron ground state problem by working from a numerically efficient non-interacting Kohn-Sham reference system; and benefit from useful minimization…
A Kohn-Sham density-functional energy expression is derived for any (ground or excited) state within a given many-electron ensemble along with the stationarity condition it fulfills with respect to the ensemble density, thus giving access…
Recently, we have used a projection operator to fix the number of particles in a second quantization approach in order to deal with the canonical ensemble. Having been applied earlier to handle various problems in nuclear physics that…
We present and discuss some ideas concerning an ``average-pair-density functional theory'', in which the ground-state energy of a many-electron system is rewritten as a functional of the spherically and system-averaged pair density. These…
The exchange-correlation energy in Kohn-Sham density functional theory can be expressed exactly in terms of the change in the expectation of the electron-electron repulsion operator when, in the many-electron hamiltonian, this same operator…
We establish limit theorems for the fluctuations of the rescaled occupation time of a $(d,\alpha,\beta)$-branching particle system. It consists of particles moving according to a symmetric $\alpha$-stable motion in $\mathbb{R}^d$. The…
We propose the application of occupation measure theory to the classical problem of transient stability analysis for power systems. This enables the computation of certified inner and outer approximations for the region of attraction of a…
Plane wave density functional theory codes generally assume periodicity in all three dimensions. This causes difficulties when studying charged systems, for instance energies per unit cell become infinite, and, even after being renormalised…
An exchange energy functional is proposed and tested for obtaining a class of excited-state energies using density-functional formalism. The functional is the excited-state counterpart of the local-density approximation functional for the…
Time-dependent density functional theory is extended to include dissipative systems evolving under a master equation, providing a Hamiltonian treatment for molecular electronics. For weak electric fields, the isothermal conductivity is…
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…
In order to assess the accuracy of commonly used approximate exchange-correlation density functionals, we present a comparison of accurate exchange and correlation potentials, exchange energy densities and energy components with the…
A previous analysis of scaling, bounds, and inequalities for the non-interacting functionals of thermal density functional theory is extended to the full interacting functionals. The results are obtained from analysis of the related…
Three general modes are distinguished in the deformation of a thin shell; these are stretching, drilling, and bending. Of these, the drilling mode is the one more likely to emerge in a soft matter shell (as compared to a hard, structural…
This article generalizes the notion of the local density of a many-body system to introduce collective coordinates as explicit degrees of freedom. It is shown that the energy of the system can be expressed as a functional of this object.…
An analysis shows that the ground state of the inhomogeneous system of interacting electrons in the static external field, which satisfies the thermodynamic limit, can be consistently described only using the Green function theory based on…
We present a density functional theory (DFT) for lattice models with local electron-electron (e-e) and electron-phonon (e-ph) interactions. Exchange-correlation potentials are derived via dynamical mean field theory for the…