1 code implementation • 24 Jun 2025 • Adam Foster, Zeno Schätzle, P. Bernát Szabó, Lixue Cheng, Jonas Köhler, Gino Cassella, Nicholas Gao, Jiawei Li, Frank Noé, Jan Hermann
Reliable description of bond breaking remains a major challenge for quantum chemistry due to the multireferential character of the electronic structure in dissociating species.
1 code implementation • 25 Mar 2025 • Zeno Schätzle, P. Bernát Szabó, Alice Cuzzocrea, Frank Noé
The accurate quantum chemical calculation of excited states is a challenging task, often requiring computationally demanding methods.
1 code implementation • 2 Sep 2024 • Lixue Cheng, P. Bernát Szabó, Zeno Schätzle, Derk P. Kooi, Jonas Köhler, Klaas J. H. Giesbertz, Frank Noé, Jan Hermann, Paola Gori-Giorgi, Adam Foster
Variational ab-initio methods in quantum chemistry stand out among other methods in providing direct access to the wave function.
