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Ultra-Fast Semi-Empirical Quantum Chemistry for High-Throughput Computational Campaigns with Sparrow
Francesco Bosia, Peikun Zheng, Alain Vaucher +3
Semi-empirical quantum chemical approaches are known to compromise accuracy for feasibility of calculations on huge molecules. However, the need for ultrafast calculations in inter…
A comparative study of different machine learning methods for dissipative quantum dynamics
Luis E. Herrera Rodriguez, Arif Ullah, Kennet J. Rueda Espinosa +2
It has been recently shown that supervised machine learning (ML) algorithms can accurately and efficiently predict the long-time populations dynamics of dissipative quantum systems…
One-shot trajectory learning of open quantum systems dynamics
Arif Ullah, Pavlo O. Dral
Nonadiabatic quantum dynamics are important for understanding light-harvesting processes, but their propagation with traditional methods can be rather expensive. Here we present a…