Neural network force fields for liquid water

Vol 2, 2023 - 169041
Oral
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Abstract

Water is the most important liquid on Earth. However, there are still some of its properties that are not yet fully understood. Recent developments in density functional theory (DFT), i.e. new functionals and better description of van der Waals interactions, have made it possible to describe water with reasonable accuracy, and good cost/accuracy compromise.

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Institutions
  • 1 Universidade Federal do ABC
Track
  • Machine Learning/Artificial Intelligence
Keywords
Water; Neural network; DFT