When Schrödinger1 derived the now-famous equation bearing his name in 1925, new
possibilities emerged for the theoretical and computational prediction of energies and …

The two‐electron reduced density matrix (2RDM) carries enough information to evaluate the
electronic energy of a many‐electron system. The variational 2RDM (v2RDM) approach …

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 …

We present a constructive solution to the N-representability problem: a full characterization
of the conditions for constraining the two-electron reduced density matrix to represent an N …

The most challenging scenario for Kohn-Sham density-functional theory, that is, when the
electrons move relatively slowly trying to avoid each other as much as possible because of …

Classical shadow tomography provides a randomized scheme for approximating the
quantum state and its properties at reduced computational cost with applications in quantum …

A large-scale implementation of the complete active space self-consistent field (CASSCF)
method is presented. The active space is described using the variational two-electron …

Molecular systems in chemistry often have wave functions with substantial contributions from
two-or-more electronic configurations. Because traditional complete-active-space self …

The energy of a many-electron quantum system can be approximated by a constrained
optimization of the two-electron reduced density matrix (2-RDM) that is solvable in …

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