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In this work we explore the performance of approximations to electron correlation in reduced density-matrix functional theory (RDMFT) and of approximations to the observables calculated within this theory. Our analysis focuses on the…

We construct an effective field theory (EFT) description of the hard photon spectrum for heavy WIMP annihilation. This facilitates precision predictions relevant for line searches, and allows the incorporation of non-trivial energy…

In this paper we develop a mathematical framework for the characterisation of separability and entanglement of formation (EoF) of general bipartite states. These characterisations are of the variational kind, meaning that separability and…

The calculation of electronic properties of materials is an important task of solid state theory, albeit particularly difficult if electronic correlations are strong, for example in transition metals, their oxides and in f-electron systems.…

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…

Predicting the compositional phase stability of strongly correlated electron materials is an outstanding challenge in condensed matter physics, requiring precise computations of total energies. In this work, we employ the density functional…

We present the isospin- and angular-momentum-projected nuclear density functional theory (DFT) and its applications to the isospin-breaking corrections to the superallowed beta-decay rates in the vicinity of the N=Z line. A preliminary…

Electron transfer with changing occupation in the 4f subshell poses a considerable challenge for quantitative predictions in quantum chemistry. Using the example of cerium oxide, we identify the main deficiencies of common…

Entanglement spectrum of finite-size correlated electron systems are investigated using the Gutzwiller projection technique. The product of largest eigenvalue and rank of the block reduced density matrix, which is a measure of distance of…

This paper reformulates Transformer/Attention mechanisms in Large Language Models (LLMs) through measure theory and frequency analysis, theoretically demonstrating that hallucination is an inevitable structural limitation. The embedding…

We present a systematic derivation of a minimal five-band tight-binding model for the description of the electronic structure of the recently discovered quasi one-dimensional superconductor K2Cr3As3. Taking as a reference the…

The advent of the Hohenberg-Kohn theorem in 1964, its extension to finite-T, Kohn-Sham theory, and relativistic extensions provide the well-established formalism of density-functional theory (DFT). This theory enables the calculation of all…

We developed a new method for full kinematical reconstruction of the ttbar system near its threshold at future linear e+e- colliders. In the core of the method lies likelihood fitting which is designed to improve measurement accuracies of…

We present evidence that learned density functional theory (``DFT'') force fields are ready for ground state catalyst discovery. Our key finding is that relaxation using forces from a learned potential yields structures with similar or…

We investigate energetic and electronic properties of TiS2 , an archetypal van der Waals (vdW) material, from first principles, in the framework of the Density Functional Theory (DFT). In this system a recent experimental study showed a…

The renormalization of composite operators is a fundamental aspect of quantum field theory, relevant for the description of phase transitions and high energy phenomenology. We calculate the anomalous dimensions of a large set of operators…

We study the power spectrum of dark matter density fluctuations in the framework of the Effective Field Theory of Large Scale Structures (EFTofLSS) up to three loop orders. In principle, several counter-terms may be needed to handle the…

Possible ordered states in the 2D extended Hubbard model with on-site (U>0) and nearest-neighbor (V) interaction are examined near half filling, with emphasis on the effect of finite V. First, the phase diagram at absolute zero is…

Electronic structure calculation of atoms and molecules, in the past few decades has largely been dominated by density functional methods. This is primarily due to the fact that this can account for electron correlation effects in a…

Nuclear density functional theory (DFT) is the only microscopic, global approach to the structure of atomic nuclei. It is used in numerous applications, from determining the limits of stability to gaining a deep understanding of the…