Magnetism is a phenomenon that has always captured the imagination of humans. Its
discovery in the western world is attributed to the ancient Greek civilization. More than 2500 …

We present a self-consistent field (SCF) approach within the adaptive derivative-assembled
problem-tailored ansatz variational quantum eigensolver (ADAPT-VQE) framework for …

In this work, we demonstrate how to efficiently compute the one-and two-body reduced
density matrices within the spin-adapted full configuration interaction quantum Monte Carlo …

The accurate description of magnetic level energetics in oligonuclear exchange-coupled
transition-metal complexes remains a formidable challenge for quantum chemistry. The …

Complete Active Space SCF (CASSCF) theory may provide poor 0th order descriptions due
to the lack of dynamic correlation. The most popular post-CASSCF approaches for …

In this paper, we report the development, implementation, and assessment of a novel
method for describing strongly correlated systems, spin–flip non-orthogonal configuration …

Orange and red thermally activated delayed fluorescence (TADF) emitters have shown
promising applications in organic light emitting diodes (OLEDs) and the bio-medical field …

In this work, an internally contracted stochastic complete active space second-order
perturbation theory, stochastic− CASPT2, is reported. The method relies on stochastically …

The stable organic diradicals that exhibit strong intramolecular ferromagnetic exchange
interactions are suitable building blocks for organic magnetic materials (OMMs). Based on …

A new tool for the interpretation of multiconfigurational wave functions representing the spin
states of exchange-coupled transition metal complexes is introduced. Based on orbital …