Accuracy of Potfit-based potential representations and its impact on the performance of (ML-)MCTDH

Frank Otto, Ying-Chih Chiang, Daniel Peláez

Quantum molecular dynamics simulations with MCTDH or ML-MCTDH perform best if the potential energy surface (PES) has a sum-of-products (SOP) or multi-layer operator (MLOp) structur…