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Boosting the Modeling of InfraRed and Raman Spectra of Bulk Phase Chromophores with Machine Learning

By Abir Kebabsa and others
In the field of vibrational spectroscopy simulation, hybrid approximations to Kohn-Sham density-functional theory (KS-DFT) are often claimed as computationally prohibitive due to the large effort required to evaluate the exchange-correlation potential in planevawe codes. In this Letter, we show that by taking advantage of KS-DFT porting on GPU and machine-learning... Show more
May 15, 2024
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