Dong-Yi Xiao

Machine-Learning-Assisted Tuning of Exchange–Correlation Functional Parameters for the eXact-Integral Simplified Tamm-Dancoff Approximation Method

Here, we improve the accuracy of eXact-integral simplified Tamm–Dancoff approximation (XsTDA) excitation energies through reference-guided and machine-learning-assisted molecule-specific tuning of exchange–correlation functional parameters in the XsTDA response calculation. Using DLPNO-STEOM-CCSD excitation energies...