Related papers: Functional Renormalization Group and Kohn-Sham sch…
An interesting fundamental problem in density-functional theory of electronic structure of matter is to construct the exact Kohn-Sham (KS) potential for a given density. The exact potential can then be used to assess the accuracy of…
We present a novel technique for the calculation of dynamical correlation functions of quantum impurity systems in equilibrium with Wilson's numerical renormalization group. Our formulation is based on a complete basis set of the Wilson…
We derive functional renormalization group schemes for Fermi systems which are based on the two-particle irreducible approach to the quantum many-body problem. In a first step, the cutoff is introduced in the non-interacting propagator as…
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…
We develop a method in which the electronic densities of small fragments determined by Kohn-Sham density functional theory (DFT) are embedded using stochastic DFT to form the exact density of the full system. The new method preserves the…
In the exact Kohn-Sham density-functional theory (DFT), the total energy versus the number of electrons is a series of linear segments between integer points. However, commonly used approximate density functionals produce total energies…
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…
Within the Functional Renormalisation Group (FRG) approach, we present a fluid-dynamical approach to solving flow equations for models living in a multi-dimensional field space. To this end, the underlying exact flow equation of the…
We train a neural network as the universal exchange-correlation functional of density-functional theory that simultaneously reproduces both the exact exchange-correlation energy and potential. This functional is extremely non-local, but…
The dissociation of molecules, even the most simple hydrogen molecule, cannot be described accurately within density functional theory because none of the currently available functionals accounts for strong on-site correlation. This problem…
We apply the functional renormalisation group to few-nucleon systems. Our starting point is a local effective action that includes three- and four-nucleon interactions, expressed in terms of nucleon and two-nucleon boson fields. The…
We propose a novel scheme for the exact renormalisation group motivated by the desire of reducing the complexity of practical computations. The key idea is to specify renormalisation conditions for all inessential couplings, leaving us with…
In a recent Letter, Baer et al. present a stochastic method for Kohn-Sham density functional theory calculations. Their convergence criterion is the self-averaging total energy per electron, which requires a number of statistical samples…
The flow equations of the Functional Renormalization Group are applied to the O(N)-symmetric scalar theory, for N=1 and N=4, in four Euclidean dimensions, d=4, to determine the effective potential and the renormalization function of the…
We study Density Functional Theory models for systems which are translationally invariant in some directions, such as a homogeneous 2-d slab in the 3-d space. We show how the different terms of the energy are modified and we derive reduced…
We project the Wilson/Polchinski renormalization group equation onto its uniform external field dependent effective free energy and connected Green's functions. The result is a hierarchy of equations which admits a choice of "natural"…
We consider a symmetric scalar theory with quartic coupling in 4-dimensions and compare the standard 2PI calculation with a modified version which uses a functional renormalization group method. The set of integral differential equations…
We model the Hartree-exchange-correlation potential of Kohn-Sham density-functional theory adopting a novel strategy inspired by the strictly-correlated-electrons limit and relying on the exact decomposition of the potential based on the…
Density functional theory (DFT) offers a desirable balance between quantitative accuracy and computational efficiency in practical many-electron calculations. Its central component, the exchange-correlation energy functional, has been…
In this paper, we propose and analyze a gradient flow based Kohn-Sham density functional theory. First, we prove that the critical point of the gradient flow based model can be a local minimizer of the Kohn-Sham total energy. Then we apply…