Efficient Adiabatic Connection Approach for Strongly Correlated Systems: Application to Singlet–Triplet Gaps of Biradicals
Daria Drwal, Pavel Beran, Michał Hapka, Marcin Modrzejewski, Adam K. Sokół, Libor Veis, Katarzyna Pernal
Abstract
affords excellent results for singlet-triplet gaps of challenging organic biradicals. The development presented in this work opens new perspectives for accurate calculations of systems with dozens of strongly correlated electrons.
Topics & Concepts
Singlet stateAdiabatic processConnection (principal bundle)PhysicsQuantum mechanicsCondensed matter physicsMathematicsGeometryExcited stateSynthesis and Properties of Aromatic CompoundsMolecular spectroscopy and chiralityAdvanced Chemical Physics Studies