The paradigm of advanced materials has grown exponentially over the last decade, with
their new dimensions including digital design, dynamics, and functions. Materials modeling …

We explore the non-Hermitian extension of quantum chemistry in the complex plane and its
link with perturbation theory. We observe that the physics of a quantum system is intimately …

Orbital optimization is crucial when using a non-Aufbau Slater determinant that involves
promotion of an electron from a (nominally) occupied molecular orbital to an unoccupied …

The mean-field solutions of electronic excited states are much less accessible than ground
state (eg, Hartree-Fock) solutions. Energy-based optimization methods for excited states …

Orbital-optimized multiple self-consistent-field (SCF) solutions are increasingly being
interpreted as mean-field approximations of diabatic or excited electronic states. However …

Nonorthogonal multireference methods can predict statically correlated adiabatic energies
while providing chemical insight through the combination of diabatic reference states …

Electron and charge transfers are part of many vital processes in nature and technology. Ab
initio descriptions of these processes provide useful insights that can be utilized for …

Electron correlation effects play a key role in stabilizing two-electron atoms near the critical
nuclear charge, representing the smallest charge required to bind two electrons. However …

Quantum information theory provides a powerful toolbox of descriptors that characterize
many‐electron systems based on quantum information patterns between open quantum …

We investigate the existence of holomorphic Hartree–Fock solutions using a revised SCF
algorithm. We use this algorithm to study the Hartree–Fock solutions for H2 and H42+ and …