Combining state-of-the-art quantum chemistry and machine learning make gold standard potential energy surfaces accessible for medium-sized molecules

Combining state-of-the-art quantum chemistry and machine learning make gold standard potential energy surfaces accessible for medium-sized molecules

Developing full-dimensional machine-learned potentials with the current “gold-standard” coupled-cluster (CC) level is challenging for medium-sized molecules due to the high computational cost. Consequently, researchers are often bound to use lower-level electronic structure methods such as density f...

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Bibliographic Details
Main Authors: Apurba Nandi, Péter R. Nagy
Format: Article
Language:English
Published: Elsevier 2024-06-01
Series:Artificial Intelligence Chemistry
Subjects:
Delta machine learning
Potential energy surface
Quantum dynamics
Tunneling splitting
Gold standard quantum chemistry
Reduced-cost CCSD(T)
Online Access:http://www.sciencedirect.com/science/article/pii/S2949747723000362

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http://www.sciencedirect.com/science/article/pii/S2949747723000362

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