2 papers
physics.chem-ph2025
The PPP model - a minimal viable parametrisation of conjugated chemistry for modern computing applications
Marcel David Fabian, Nina Glaser, Gemma C. Solomon
The semi-empirical Pariser-Parr-Pople (PPP) Hamiltonian is reviewed for its ability to provide a minimal model of the chemistry of conjugated -electron systems, and its current…
physics.chem-ph2025
Compact Gaussian basis sets for stochastic DFT calculations
Marcel David Fabian, Eran Rabani, Roi Baer
This work presents new Gaussian single- and double-zeta basis sets optimized for stochastic density functional theory (sDFT) using real-space auxiliary grids. Previous studies show…