Publications (19)
Deep neural network solution of the electronic Schrödinger equation
Jan Hermann, Zeno Schätzle, Frank Noé
[New and updated results were published in Nature Chemistry, doi:10.1038/s41557-020-0544-y.] The electronic Schrödinger equation describes fundamental properties of molecules and…
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…
Phonon-polariton mediated thermal radiation and heat transfer among molecules and macroscopic bodies: nonlocal electromagnetic response at mesoscopic scales
Prashanth S. Venkataram, Jan Hermann, Alexandre Tkatchenko +1
Thermal radiative phenomena can be strongly influenced by the coupling of phonons and long-range electromagnetic fields at infrared frequencies. Typically employed macroscopic desc…
The Python Simulations of Chemistry Framework: 10 years of an open-source quantum chemistry project
Qiming Sun, Matthew R Hermes, Xiaojie Wu +100
Over the past decade, the Python-based Simulations of Chemistry Framework (PySCF) has developed into a widely used open-source platform for electronic structure theory and quantum…
Accurate Chemistry Collection: Coupled cluster atomization energies for broad chemical space
Sebastian Ehlert, Jan Hermann, Thijs Vogels +11
Accurate thermochemical data with sub-chemical accuracy (within 1 kcal mol of the empirical ground truth) are essential for advancing computational chemistry methods. Howeve…
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…