1.2k citations · 2.2k across the 13 of their papers we have counts for
13 papers
Roadmap on Advancements of the FHI-aims Software Package
Joseph W. Abbott, Carlos Mera Acosta, Alaa Akkoush +203
Electronic-structure theory is the foundation of the description of materials including multiscale modeling of their properties and functions. Obviously, without sufficient accurac…
libMBD: A general-purpose package for scalable quantum many-body dispersion calculations
Jan Hermann, Martin Stöhr, Szabolcs Góger +4
Many-body dispersion (MBD) is a powerful framework to treat van der Waals (vdW) dispersion interactions in density-functional theory and related atomistic modeling methods. Several…
Variational principle to regularize machine-learned density functionals: the non-interacting kinetic-energy functional
P. del Mazo-Sevillano, J. Hermann
Practical density functional theory (DFT) owes its success to the groundbreaking work of Kohn and Sham that introduced the exact calculation of the non-interacting kinetic energy o…
Ab-initio quantum chemistry with neural-network wavefunctions
Jan Hermann, James Spencer, Kenny Choo +5
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…
Convergence to the fixed-node limit in deep variational Monte Carlo
Zeno Schätzle, Jan Hermann, Frank Noé
Variational quantum Monte Carlo (QMC) is an ab-initio method for solving the electronic Schrödinger equation that is exact in principle, but limited by the flexibility of the avail…
Coulomb Interactions between Dipolar Quantum Fluctuations in van der Waals Bound Molecules and Materials
Martin Stöhr, Mainak Sadhukhan, Yasmine S. Al-Hamdani +2
Mutual Coulomb interactions between electrons lead to a plethora of interesting physical and chemical effects, especially if those interactions involve many fluctuating electrons o…