Related papers: Self-energy-functional theory
The self consistent version of the density functional theory is presented, which allows to calculate the ground state and dynamic properties of finite multi-electron systems. An exact functional equation for the effective interaction, from…
Density functional theory is usually formulated in terms of the density in configuration space. Functionals of the momentum-space density have also been studied, and yet other densities could be considered. We offer a unified view from a…
We suggest to include the density of electron charge explicitly in the electron potential of density functional theory, rather than implicitly via exchange-correlation functionals. The advantages of the approach are conceptual and…
This paper is devoted to the analysis of the divergence of the electron self-energy in classical electrodynamics. To do so, we appeal to the theory of distributions and a method for obtaining corresponding extensions. At first sight,…
The Free-Energy-Principle (FEP) is an influential and controversial theory which postulates a deep and powerful connection between the stochastic thermodynamics of self-organization and learning through variational inference. Specifically,…
Density functional theory can be extended to excited states by means of a unified variational approach for passive state ensembles. This extension overcomes the restriction of the typical density functional approach to ground states, and…
We introduce the concept of self-energy dispersion as an error bound on local theories and apply it to the two-dimensional Hubbard model on the square lattice at half-filling. Since the self-energy has no single-particle analog and is not…
In the variational cluster approximation (VCA) (or variational cluster perturbation theory), widely used to study the Hubbard model, a fundamental problem that renders variational solutions difficult in practice is its known lack of…
We introduce an energy functional for ground-state electronic structure calculations. Its variables are the natural spin-orbitals of singlet many-body wave functions and their joint occupation probabilities deriving from controlled…
Effective Field Theory (EFT) stands as a cornerstone in modern theoretical physics, offering a powerful framework for describing the dynamics of physical systems across a wide range of energy scales. This article provides an in-depth…
A general expansion scheme based on the concept of linked cluster expansion from the theory of classical spin systems is constructed for models of interacting electrons. It is shown that with a suitable variational formulation of mean-field…
A density-functional theory is developed based on the Maxwell--Schr\"odinger equation with an internal magnetic field in addition to the external electromagnetic potentials. The basic variables of this theory are the electron density and…
We propose a hybrid approach which employs the dynamical mean-field theory (DMFT) self-energy for the correlated, typically rather localized orbitals and a conventional density functional theory (DFT) exchange-correlation potential for the…
We introduce a new class of effective interactions to be used within the energy-density-functional approaches. They are based on regularized zero-range interactions and constitute a consistent application of the effective-theory methodology…
The exact form of the kinetic energy functional has remained elusive in orbital-free models of density functional theory (DFT). This has been the main stumbling block for the development of a general-purpose framework on this basis. Here,…
A self-consistent quantum-kinetic model is developed for studying strong-field nonlinear electron transport interacting with force-driven phonons within a quantum-wire system. For this model, phonons can be dragged into motion through…
Continuum electrodynamics is an axiomatic formal theory based on the macroscopic Maxwell equations and the constitutive relations. We apply the formal theory to a thermodynamically closed system consisting of an antireflection coated block…
This work explores the use of joint density-functional theory, a new form of density-functional theory for the ab initio description of electronic systems in thermodynamic equilibrium with a liquid environment, to describe electrochemical…
The self consistent version of the density functional theory (DFT) is presented, which allows to calculate the ground state and dynamic properties of finite multi-electron systems such as atoms, molecules and clusters. The exact functional…
The one-particle Green function of a many-electron system is traditionally formulated within the self-energy picture. A different formalism was recently proposed, in which the self-energy is replaced by a dynamical exchange-correlation…