2 papers
physics.chem-ph2025
Convex Hartree-Fock theory: A simple framework for ground state conical intersections
Federico Rossi, Henrik Koch
Accurate modeling of conical intersections is crucial in nonadiabatic molecular dynamics, as these features govern processes such as radiationless transitions and photochemical rea…
physics.chem-ph2025
SpinAdaptedSecondQuantization.jl 1.0 -- A Simple and Pedagogical Approach to Symbolic Quantum Chemistry
Marcus T. Lexander, Tor S. Haugland, Federico Rossi +1
The development of new electronic structure methods is a very time consuming and error prone process when done by hand. SpinAdaptedSecondQuantization is an open-source Julia packag…