47 citations · 108 across the 6 of their papers we have counts for
7 papers
Latent unified smooth Hamiltonians for excited state chemistry
David Juergens, Martin Stöhr, Andreas E. Hillers-Bendtsen +2
We describe a neural network architecture and training procedure designed to model electronic ground and excited states of arbitrary molecular systems. By indirectly learning a lat…
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…
Accurate Machine Learned Quantum-Mechanical Force Fields for Biomolecular Simulations
Oliver T. Unke, Martin Stöhr, Stefan Ganscha +8
Molecular dynamics (MD) simulations allow atomistic insights into chemical and biological processes. Accurate MD simulations require computationally demanding quantum-mechanical ca…
Quantum-Mechanical Force Balance Between Multipolar Dispersion and Pauli Repulsion in Atomic van der Waals Dimers
Ornella Vaccarelli, Dmitry V. Fedorov, Martin Stöhr +1
The structure and stability of atomic and molecular systems with van der Waals (vdW) bonding are often determined by the interplay between attractive dispersion interactions and re…
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…
Accurate Many-Body Repulsive Potentials for Density-Functional Tight-Binding from Deep Tensor Neural Networks
Martin Stöhr, Leonardo Medrano Sandonas, Alexandre Tkatchenko
We combine density-functional tight-binding (DFTB) with deep tensor neural networks (DTNN) to maximize the strengths of both approaches in predicting structural, energetic, and vib…
Communication: Charge-Population Based Dispersion Interactions for Molecules and Materials
Martin Stöhr, Georg S. Michelitsch, John C. Tully +2
We introduce a system-independent method to derive effective atomic C coefficients and polarizabilities in molecules and materials purely from charge population analysis. This…