no code implementations • 26 Aug 2022 • Jan Hermann, James Spencer, Kenny Choo, Antonio Mezzacapo, W. M. C. Foulkes, David Pfau, Giuseppe Carleo, Frank Noé
Machine learning and specifically deep-learning methods have outperformed human capabilities in many pattern recognition and data processing problems, in game playing, and now also play an increasingly important role in scientific discovery.
no code implementations • 17 Mar 2022 • Mike Entwistle, Zeno Schätzle, Paolo A. Erdman, Jan Hermann, Frank Noé
Obtaining accurate ground and low-lying excited states of electronic systems is crucial in a multitude of important applications.
1 code implementation • 11 Oct 2020 • Zeno Schätzle, Jan Hermann, Frank Noé
Variational quantum Monte Carlo (QMC) is an ab-initio method for solving the electronic Schr\"odinger equation that is exact in principle, but limited by the flexibility of the available ansatzes in practice.
2 code implementations • Nature Chemistry 2020 • Jan Hermann, Zeno Schätzle, Frank Noé
The electronic Schrödinger equation can only be solved analytically for the hydrogen atom, and the numerically exact full configuration-interaction method is exponentially expensive in the number of electrons.
1 code implementation • 16 Sep 2019 • Jan Hermann, Zeno Schätzle, Frank Noé
The electronic Schr\"odinger equation describes fundamental properties of molecules and materials, but can only be solved analytically for the hydrogen atom.