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physics.comp-ph2023
Scalability of 3D-DFT by block tensor-matrix multiplication on the JUWELS Cluster
Nitin Malapally, Viacheslav Bolnykh, Estela Suarez +3
The 3D Discrete Fourier Transform (DFT) is a technique used to solve problems in disparate fields. Nowadays, the commonly adopted implementation of the 3D-DFT is derived from the F…
physics.comp-ph2023★ 19 cited
Multimap targeted free energy estimation
Andrea Rizzi, Paolo Carloni, Michele Parrinello
We present a new method to compute free energies at a quantum mechanical (QM) level of theory from molecular simulations using cheap reference potential energy functions, such as f…