REVIEW 1 cited by
ElVibRot-MPI: parallel quantum dynamics with Smolyak algorithm for general molecular simulation
Not yet reviewed by Pith; the record is open.
This paper has not been read by Pith yet. Machine review is queued; the pith claim, tier, and objections will appear here once it completes.
SPECIMEN: schema-true, not a live event
T0 review · schema-true
One-sentence machine reading of the paper's core claim.
pith:XXXXXXXX · record.json · timestamp
read the original abstract
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.
Forward citations
Cited by 1 Pith paper
-
Exact quantum dynamics of methanol: full-dimensional ab initio potential energy surface of spectroscopic quality and variational vibrational states
A new ab initio potential energy surface for methanol, trained on 39,401 CCSD(T)-F12b/cc-pVTZ-F12 energies, yields variational vibrational band origins within about 5 cm-1 of experiment up to ~2500 cm-1.
Discussion (0). Continue with ORCID to comment.