arXiv
Open Access
2021
ElVibRot-MPI: parallel quantum dynamics with Smolyak algorithm for general molecular simulation
Ahai Chen
André Nauts
David Lauvergnat
Abstrak
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.
Topik & Kata Kunci
Penulis (3)
A
Ahai Chen
A
André Nauts
D
David Lauvergnat
Akses Cepat
Informasi Jurnal
- Tahun Terbit
- 2021
- Bahasa
- en
- Sumber Database
- arXiv
- Akses
- Open Access ✓