| Full text | |
| Author(s): |
Gomes-Filho, Marcio S.
;
Torres, Alberto
;
Rocha, Alexandre Reily
;
Pedroza, Luana S.
Total Authors: 4
|
| Document type: | Journal article |
| Source: | Journal of Physical Chemistry B; v. 127, n. 6, p. 7-pg., 2023-02-16. |
| Abstract | |
Molecular dynamics simulations have been used in different scientific fields to investigate a broad range of physical systems. However, the accuracy of calculation is based on the model considered to describe the atomic interactions. In particular, ab initio molecular dynamics (AIMD) has the accuracy of density functional theory (DFT) and thus is limited to small systems and a relatively short simulation time. In this scenario, Neural Network Force Fields (NNFFs) have an important role, since they provide a way to circumvent these caveats. In this work, we investigate NNFFs designed at the level of DFT to describe liquid water, focusing on the size and quality of the training data set considered. We show that structural properties are less dependent on the size of the training data set compared to dynamical ones (such as the diffusion coefficient), and a good sampling (selecting data reference for the training process) can lead to a small sample with good precision. (AU) | |
| FAPESP's process: | 17/10292-0 - Atomistic simulations of electrochemistry |
| Grantee: | Luana Sucupira Pedroza |
| Support Opportunities: | Research Grants - Young Investigators Grants |
| FAPESP's process: | 20/09011-9 - Theoretical modeling of electrochemical interface |
| Grantee: | Márcio Sampaio Gomes Filho |
| Support Opportunities: | Scholarships in Brazil - Post-Doctoral |
| FAPESP's process: | 16/01343-7 - ICTP South American Institute for Fundamental Research: a regional center for theoretical physics |
| Grantee: | Nathan Jacob Berkovits |
| Support Opportunities: | Special Projects |
| FAPESP's process: | 17/02317-2 - Interfaces in materials: electronic, magnetic, structural and transport properties |
| Grantee: | Adalberto Fazzio |
| Support Opportunities: | Research Projects - Thematic Grants |