3 papers
physics.chem-ph2026
Accurate prediction of inverted singlet-triplet excited states using self-consistent spin-opposite perturbation theory
Nhan Tri Tran, Hoang Thanh Nguyen, Lan Nguyen Tran
The violation of Hund's rule, resulting in an inverted singlet-triplet (INVEST) gap, represents a paradigm shift in photophysics with major implications for OLED technology. INVEST…
physics.chem-ph2024
Attaining high accuracy for charge-transfer excitations in non-covalent complexes at second-order perturbation cost: the importance of state-specific self-consistency
Nhan Tri Tran, Lan Nguyen Tran
Intermolecular charge-transfer (xCT) excited states important for various practical applications are challenging for many standard computational methods. It is highly desirable to…
physics.chem-ph2023
Reaching high accuracy for energetic properties at second-order perturbation cost by merging self-consistency and spin-opposite scaling
Nhan Tri Tran, Hoang Thanh Nguyen, Lan Nguyen Tran
Quantum chemical methods dealing with challenging systems while retaining low computational costs have attracted attention. In particular, many efforts have been devoted to develop…