A major challenge for density functional theory (DFT) is its failure to treat static correlation,
yielding errors in predicted charges, band gaps, van der Waals forces, and reaction barriers …

Here we present a many-body theory based on a solution of the N-representability problem
in which the ground-state two-particle reduced density matrix (2-RDM) is determined directly …

Quantum algorithms for molecular electronic structure have been developed with lower
computational scaling than their classical counterparts, but emerging quantum hardware is …

Exciton condensation, the Bose–Einstein-like condensation of quasibosonic particle-hole
pairs, has been the subject of much theoretical and experimental interest and holds promise …

We derive necessary conditions for any two-fermion reduced density matrix (2-RDM) to be
representable by a pure N-fermion density matrix Ψ Ψ* where Ψ is the wave function. These …

A central challenge of physics is the computation of strongly correlated quantum systems.
The past ten years have witnessed the development and application of the variational …

This work assesses the reliability of the recently proposed [M. Piris, Phys. Rev. Lett. 127,
233001 (2021)] global natural orbital functional (GNOF) in the treatment of the strong …

Recent experiments have realized exciton condensation in bilayer materials such as
graphene double layers and the van der Waals heterostructure MoSe2–WSe2 with the …

The Pauli exclusion principle requires that the occupations of the orbitals lie between zero
and one. These Pauli conditions hold for one‐electron reduced density matrices (1‐RDMs) …

FeMoco, MoFe7S9C, has been shown to be the active catalytic site for the reduction of
nitrogen to ammonia in the nitrogenase protein. An understanding of its electronic structure …