6 papers
Resolving the ground state intersection problem in coupled cluster theory
Leo Stoll, Federico Rossi, Henrik Koch
A physically correct description of ground state conical intersections is essential for simulating non-adiabatic dynamics of radiationless decay to the electronic ground state. Cou…
Restoring the Conical Intersection Topology using Convex Density Functional Theory
Federico Rossi, Tommaso Giovannini, Henrik Koch
Conical intersections are central to the description of photophysics and photochemistry. Nevertheless, in non-adiabatic molecular dynamics simulations, they are fundamentally chall…
Coupled cluster theory for positron binding in anions and polyatomic molecules
Rosario R. Riso, Jan Haakon M. Trabski, Federico Rossi +2
We present the positron coupled cluster singles and doubles (POS-CCSD) method to calculate positron binding energies in molecules. This framework treats electrons and positrons on…
Multilevel DFT Response Theory
Alberto Barlini, Julien Bloino, Henrik Koch +1
We present a general computational protocol for the evaluation of extensive molecular response properties in complex environments within a polarizable quantum embedding framework.…
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…
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…