3 papers
physics.chem-ph2024
MBE-CASSCF Approach for the Accurate Treatment of Large Active Spaces
Jonas Greiner, Ivan Gianni, Tommaso Nottoli +3
We present a novel implementation of the complete active space self-consistent field (CASSCF) method that makes use of the many-body expanded full configuration interaction (MBE-FC…
physics.chem-ph2023
CASSCF response equations revisited: a simple and efficient iterative algorithm
Riccardo Alessandro, Ivan Giannì, Federica Pes +2
We present an algorithm to solve the CASSCF linear response equations that is both simple and efficient. The algorithm makes use of the well established symmetric and antisymmetric…
math.NA2023
A robust, open-source implementation of the locally optimal block preconditioned conjugate gradient for large eigenvalue problems in quantum chemistry
Tommaso Nottoli, Ivan Giannì, Antoine Levitt +1
We present two open-source implementations of the Locally Optimal Block Preconditioned Conjugate Gradient (LOBPCG) algorithm to find a few eigenvalues and eigenvectors of large, po…