Data-Driven Improvement of Local Hybrid Functionals: Neural-Network-Based Local Mixing Functions and Power-Series Correlation Functionals.

ABSTRACT: Local hybrid functionals (LHs) use a real-space position-dependent admixture of exact exchange (EXX), governed by a local mixing function (LMF). The systematic construction of LMFs has been hampered over the years by a lack of exact physical constraints on their valence behavior. Here, we exploit a data-driven approach and train a new type of "n-LMF" as a relatively shallow neural network. The input features are of meta-GGA character, while the W4-17 atomization-energy and BH76 reaction-barrier test sets have been used for training. Simply replacing the widely used "t-LMF" of the LH20t functional by the n-LMF provides the LH24n-B95 functional. Augmented by DFT-D4 dispersion corrections, LH24n-B95-D4 remarkably improves the WTMAD-2 value for the large GMTKN55 test suite of general main-grou

SUBMITTER: Wodynski A 

PROVIDER: S-EPMC11780747 | biostudies-literature | 2025 Jan

REPOSITORIES: biostudies-literature