no code implementations • 17 Jun 2025 • Giulia Luise, Chin-wei Huang, Thijs Vogels, Derk P. Kooi, Sebastian Ehlert, Stephanie Lanius, Klaas J. H. Giesbertz, Amir Karton, Deniz Gunceler, Megan Stanley, Wessel P. Bruinsma, Lin Huang, Xinran Wei, José Garrido Torres, Abylay Katbashev, Bálint Máté, Sékou-Oumar Kaba, Roberto Sordillo, Yingrong Chen, David B. Williams-Young, Christopher M. Bishop, Jan Hermann, Rianne van den Berg, Paola Gori-Giorgi
Skala achieves chemical accuracy for atomization energies of small molecules while retaining the computational efficiency typical of semi-local DFT.
no code implementations • 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.
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.