2021/11/26 by Ahai Chen, Chen, Ahai, André Nauts +3 · 1 citation
Chemistry · Materials Science · Mathematics · Physics and Astronomy · #70-08 #81-08 #81V55 #Advanced NMR Techniques and Applications #Atomic Physics (physics.atom-ph) #Atomic and Molecular Clusters (physics.atm-clus) #Block Copolymer Self-Assembly #Computational Physics (physics.comp-ph) #FOS: Physical sciences #Numerical methods for differential equations #Quantum Physics (quant-ph) #Quantum many-body systems #Spectroscopy and Quantum Chemical Studies
paper · pdf · doi:10.48550/arxiv.2111.13655
openalex publication_date 2021/11/26 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28
A parallelized quantum dynamics package using the Smolyak algorithm for general molecular simulation is introduced in this work. The program has no limitation of the Hamiltonian form and provides high flexibility on the simulation setup to adapt to different problems. Taking advantage of the Smolyak sparse grids formula, the simulation could be performed with high accuracy, and in the meantime, impressive parallel efficiency. The capability of the simulation could be up to tens of degrees of freedom. The implementation of the algorithm and the package usage are introduced, followed by typical examples and code test results.