40 citations · 41 across the 2 of their papers we have counts for
4 papers · 1 filter
NewtonNet: A Newtonian message passing network for deep learning of interatomic potentials and forces
Mojtaba Haghighatlari, Jie Li, Xingyi Guan +10
We report a new deep learning message passing network that takes inspiration from Newton's equations of motion to learn interatomic potentials and forces. With the advantage of dir…
Semiclassical Dispersion Corrections efficiently improve Multi-Configurational Theory with Short-Range Density-Functional Dynamic Correlation
Christopher J. Stein, Markus Reiher
Multi-configurational wave functions are known to describe electronic structure across a Born-Oppenheimer surface qualitatively correct. However, for quantitative reaction energies…
autoCAS: a program for fully automated multi-configurational calculations
Christopher J. Stein, Markus Reiher
We present our implementation autoCAS for fully automated multi-configurational calculations, which we also make available free of charge on our webpages. The graphical user interf…
Automated Selection of Active Orbital Spaces
Christopher J. Stein, Markus Reiher
One of the key challenges of quantum-chemical multi-configuration methods is the necessity to manually select orbitals for the active space. This selection requires both expertise…