Exploring foci of:
The Journal of Physical Chemistry A • Vol 126 • No 49
DeePKS + ABACUS as a Bridge between Expensive Quantum Mechanical Models and Machine Learning Potentials
December 2022 • Wenfei Li, Qi Ou, Yixiao Chen, Yu Cao, Renxi Liu, Chunyi Zhang, Daye Zheng, Chun Cai, Xifan Wu, Han Wang, Mohan Chen, Linfeng Zhang
Recently, the development of machine learning (ML) potentials has made it possible to perform large-scale and long-time molecular simulations with the accuracy of quantum mechanical (QM) models. However, for different levels of QM methods, such as density functional theory (DFT) at the meta-GGA level and/or with exact exchange, quantum Monte Carlo, etc., generating a sufficient amount of data for training an ML potential has remained computationally challenging due to their high cost. In this work, we demonstrate …
Computer Science
Quantum
Monte Carlo Method
Artificial Intelligence
Algorithm
Chemistry
Mathematics
Physics
Quantum Mechanics
Archaeology
Statistics
History
Medicine
Programming Language
Internal Medicine