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physics.comp-ph2022★ 62 cited
Universal QM/MM Approaches for General Nanoscale Applications
Katja-Sophia Csizi, Markus Reiher
Quantum mechanics/molecular mechanics (QM/MM) hybrid models allow one to address chemical phenomena in complex molecular environments. Whereas this modeling approach can cope with…
physics.comp-ph2022
The Transferability Limits of Static Benchmarks
Thomas Weymuth, Markus Reiher
Every practical method to solve the Schrödinger equation for interacting many-particle systems introduces approximations. Such methods are therefore plagued by systematic errors. F…