Related papers: Practical consequences of Luttinger-Ward functiona…

Empirical fitting of parameters in approximate density functionals is common. Such fits conflate errors in the self-consistent density with errors in the energy functional, but density-corrected DFT (DC-DFT) separates these two. We…

We present a time-domain iteration scheme for solving the Dynamical Mean-Field Theory (DMFT) self-consistent equations using retarded Green's functions in real time. Unlike conventional DMFT approaches that operate in imaginary time or…

Nuclear density functional theory (DFT) is one of the main theoretical tools used to study the properties of heavy and superheavy elements, or to describe the structure of nuclei far from stability. While on-going efforts seek to better…

This paper is devoted to the investigation of the backward problem for a multi-term time-fractional diffusion equation. Backward problems for fractional diffusion equations are typically studied using regularization methods due to their…

Approximate functionals used in practical density functional theory (DFT) deviate from the piecewise linear behavior of the exact functional for fractional charges. This deviation causes excess charge delocalization, which leads to…

The aim of this paper is to study three dimensional Lorentzian conformal field theories in twistor space. We formulate the conformal Ward identities and solve for two and three point Lorentzian Wightman functions. We found that the Helicity…

Two widely-used non-local extensions of dynamical mean field theory (DMFT), cellular DMFT (CDMFT) and the dynamical cluster approximation (DCA), both yield self-energies marred by having some unphysical properties: CDMFT yields real-space…

In recent literature on trapped ultracold atomic gases, calculations for 2D-systems are often done within the Dynamical Mean Field Theory (DMFT) approximation. In this paper, we compare DMFT to a fully two-dimensional, self-consistent…

Recent studies on Neural Collapse (NC) reveal that, under class-balanced conditions, the class feature means and classifier weights spontaneously align into a simplex equiangular tight frame (ETF). In long-tailed regimes, however, severe…

We study Neumann functions for divergence form, second order elliptic systems with bounded measurable coefficients in a bounded Lipschitz domain or a Lipschitz graph domain. We establish existence, uniqueness, and various estimates for the…

The $O(N)$ Non-Linear Sigma Model (NLSM) in $d=2+\epsilon$ has long been conjectured to describe the same conformal field theory (CFT) as the Wilson-Fisher (WF) $O(N)$ fixed point obtained from the $\lambda(\phi^2)^2$ model in…

We investigate Machine-Learned Force Fields (MLFFs) trained on approximate Density Functional Theory (DFT) and Coupled Cluster (CC) level potential energy surfaces for the carbon diamond and lithium hydride solids. We assess the accuracy…

The computer-aided diagnosis of focal liver lesions (FLLs) can help improve workflow and enable correct diagnoses; FLL detection is the first step in such a computer-aided diagnosis. Despite the recent success of deep-learning-based…

We present a spin-dependent extension of the non-orthogonal generalized Wannier function (NGWF) formalism within the framework of linear-scaling density functional theory (LS-DFT) as implemented in the ONETEP code. In traditional LS-DFT…

We revisit the cellular dynamical mean-field theory (CDMFT) for the single band Hubbard model on the square lattice at half filling, reaching real-space cluster sizes of up to 9 x 9 sites. Using benchmarks against direct lattice…

We present a functional renormalization group (fRG) study of the two dimensional Hubbard model, performed with an algorithmic implementation which lifts some of the common approximations made in fRG calculations. In particular, in our fRG…

We consider an isotropic spin-degenerate interacting uniform $D$-dimensional electron gas (DDEG) with $D > 1$ within the Luttinger-Ward (LW) formalism. We derive the asymptotically exact semiclassical/infrared limit of the LW functional at…

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…

We discuss a generalization of the dynamical mean field theory (DMFT) for strongly correlated systems close to a Mott transition based on a systematic approximation of the fully irreducible four-point vertex. It is an atomic-limit…

Strongly correlated materials exhibit complex electronic phenomena that are challenging to capture with traditional theoretical methods, yet understanding these systems is crucial for discovering new quantum materials. Addressing the…