A new CUDA improved and optimised version announcement of the quantum dissipative dynamics package
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资源简介：
The third release of the Quantum Dissipative Dynamics (QDD) package follows the second release [P. M. Dinh, et al., Comp. Phys. Comm. 295 (2024) 108947] in which the focus was mainly made on the optimization of the electronic dynamics, in particular with a CUDA fortran coding to allow the use of a GPU. In this new release, we pursued the exportation of other parts of QDD on CUDA-capable GPUs, as the ionic motion, the coupling of the electrons with a laser field and/or with the ions (via pseudopotentials), and all electronic observables, including the involved photo-electron spectra, energy- and/or angle-resolved. Several specific CUDA optimisations have also been implemented, to improve the performance and the memory usage while keeping the accuracy of the results.
提供机构：
Universite Toulouse III Paul Sabatier; Friedrich-Alexander-Universitat Erlangen-Nurnberg
