A copy of this work was available on the public web and has been preserved in the Wayback Machine. The capture dates from 2020; you can also visit the original URL.
The file type is application/pdf
.
Pushing the limit of molecular dynamics with ab initio accuracy to 100 million atoms with machine learning
[article]
2020
arXiv
pre-print
For 35 years, ab initio molecular dynamics (AIMD) has been the method of choice for modeling complex atomistic phenomena from first principles. However, most AIMD applications are limited by computational cost to systems with thousands of atoms at most. We report that a machine learning-based simulation protocol (Deep Potential Molecular Dynamics), while retaining ab initio accuracy, can simulate more than 1 nanosecond-long trajectory of over 100 million atoms per day, using a highly optimized
arXiv:2005.00223v3
fatcat:yyl4enw2mrd5jn2uzamz4zzcmq