1 code implementation • 15 Jul 2023 • Michael Scherbela, Leon Gerard, Philipp Grohs
Obtaining accurate solutions to the Schr\"odinger equation is the key challenge in computational quantum chemistry.
4 code implementations • 17 Mar 2023 • Michael Scherbela, Leon Gerard, Philipp Grohs
Furthermore, we provide ample experimental evidence to support the idea that extensive pre-training of a such a generalized wavefunction model across different compounds and geometries could lead to a foundation wavefunction model.
2 code implementations • 19 May 2022 • Leon Gerard, Michael Scherbela, Philipp Marquetand, Philipp Grohs
Finding accurate solutions to the Schr\"odinger equation is the key unsolved challenge of computational chemistry.
5 code implementations • 18 May 2021 • Michael Scherbela, Rafael Reisenhofer, Leon Gerard, Philipp Marquetand, Philipp Grohs
Accurate numerical solutions for the Schr\"odinger equation are of utmost importance in quantum chemistry.