In recent years, Natural Orbital Functional (NOF) theory has gained increasing significance
in quantum chemistry, successfully addressing one of the field's most challenging problems …

This chapter provides a comprehensive review of fundamental concepts related to
approximate natural orbital functionals (NOFs), emphasizing their significance in quantum …

The theorems of density functional theory (DFT) establish bijective maps between the local
external potential of a many-body system and its electron density, wavefunction and …

Quantum computers are promising tools for simulating many-body quantum systems due to
their potential scaling advantage over classical computers. While significant effort has been …

Abstract Machine learning is a powerful tool to design accurate, highly non-local, exchange-
correlation functionals for density functional theory. So far, most of those machine learned …

Quantum Fisher information (QFI) is a central concept in quantum sciences used to quantify
the ultimate precision limit of parameter estimation, detect quantum phase transitions …

We initiate the recently proposed $ w $-ensemble one-particle reduced density matrix
functional theory ($ w $-RDMFT) by deriving the first functional approximations and illustrate …

This work combines for the first time ab initio molecular dynamics (AIMD) within the Born–
Oppenheimer approximation with a global natural orbital functional (GNOF), an approximate …

Paragangliomas are rare, primarily slow-growing tumors for which the underlying growth
pattern is unknown. Therefore, determining the best care for a patient is hard. Currently, if no …

Abstract Motivated by the Penrose–Onsager criterion for Bose–Einstein condensation we
propose a functional theory for targeting low-lying excitation energies of bosonic quantum …