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.