2 papers
cond-mat.dis-nn2025
Machine learning intermolecular transfer integrals with compact atomic cluster representations
Keerati Keeratikarn, Christoph Ortner, Jarvist Moore Frost
Calculating intermolecular charge transfer integrals in organic semiconductors requires substantial computer resource for each individual calculation. We might alternatively constr…
cond-mat.mtrl-sci2024
Anharmonic phonons with Gaussian processes
Keerati Keeratikarn, Jarvist Moore Frost
We provide a method for calculating anharmonic lattice dynamics, by building a surrogate model based on Gaussian Processes (GPs). Due to the underlying Gaussian form of a GP, the m…