17 citations · 42 across the 6 of their papers we have counts for
Showing physics.chem-phShow all
2 papers · 1 filter
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…
physics.chem-ph2023
A Quasi Time-Reversible scheme based on density matrix extrapolation on the Grassmann manifold for Born-Oppenheimer Molecular Dynamics
Federica Pes, Ètienne Polack, Patrizia Mazzeo +3
This article proposes a so-called Quasi Time-Reversible (QTR G-Ext) scheme based on Grassmann extrapolation of density matrices for an accurate calculation of initial guesses in Bo…