Related papers: Why hyperdensity functionals describe any equilibr…
The self-energy functional theory (SFT) is generalized to describe the real-time dynamics of correlated lattice-fermion models far from thermal equilibrium. This is achieved by means of a reformulation of the original equilibrium theory in…
We demonstrate that the machine learning of density functionals allows one to determine simultaneously the equilibrium chemical potential across simulation datasets of inhomogeneous classical fluids. Minimization of a loss function based on…
Exact and approximate expressions for thermodynamic characteristics of heated matter, which consists of particles with finite mass-widths, are constructed. They are expressed in terms of Fermi/Bose distributions and spectral functions,…
A striking consequence of the Hohenberg-Kohn theorem of density functional theory is the existence of a bijection between the local density and the ground-state many-body wave function. Here we study the problem of constructing…
The many-body dynamics of interacting electrons in condensed matter and quantum chemistry is often studied at the quasiparticle level, where the perturbative diagrammatic series is partially resummed. Based on Hedin's equations for…
We derive equations of motion for higher order density response functions using the theory of thermodynamic Green's functions. We also derive expressions for the higher order generalized dielectric functions and polarization functions.…
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…
Hyperuniform particle arrangements are characterized by a local number variance that grows more slowly than the volume of the observation window. We generalize this concept to describe particle systems in which particles carry weights:…
This article is part-I of a review of density-functional theory (DFT) that is the most widely used method for calculating electronic structure of materials. The accuracy and ease of numerical implementation of DFT methods has resulted in…
We introduce a spectral density functional theory which can be used to compute energetics and spectra of real strongly--correlated materials using methods, algorithms and computer programs of the electronic structure theory of solids. The…
A recent description of an exact map for the equilibrium structure and thermodynamics of a quantum system onto a corresponding classical system is summarized. Approximate implementations are constructed by pinning exact limits (ideal gas,…
A new formalism to describe steady-state electronic and thermal transport in the framework of density functional theory is presented. A one-to-one correspondence is proven between the three basic variables of the theory, i.e., the density…
Nuclear density functional theory is the prevalent theoretical framework for accurately describing nuclear properties at the scale of the entire chart of nuclides. Given an energy functional and a many-body scheme (e.g., single- or…
We give a rigorous derivation of the Hartree equation for the many-body dynamics of pseudo-relativistic Fermi systems at high density $\varrho \gg 1$, on arbitrarily large domains, at zero temperature. With respect to previous works, we…
Predicting interfacial thermodynamics across molecular and continuum scales remains a central challenge in computational science. Classical density functional theory (cDFT) provides a first-principles route to connect microscopic…
In the unitary regime, fermions interact strongly via two-body potentials that exhibit a zero range and a (negative) infinite scattering length. The energy density is proportional to the free Fermi gas with a proportionality constant $\xi$.…
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 systematic procedure for the approximation of density functionals in density functional theory that consists of two parts. First, for the efficient approximation of a general density functional, we introduce an efficient ansatz…
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 thermodynamical model of visco-elastic deformable solids at finite strains is formulated in a fully Eulerian way in rates. Also effects of thermal expansion or buoyancy due to evolving mass density in a gravity field are covered. The…