2 papers
physics.chem-ph2026
sbml4md: A computational platform for System-Bath Modeling via Molecular Dynamics powered by Machine Learning
Kwanghee Park, Seiji Ueno, Yoshitaka Tanimura
We introduce sbml4md, a newly developed algorithm implemented as a software package to extract parameters of multimode anharmonic Brownian (MAB) models from molecular dynamics (MD)…
physics.chem-ph2025
System-Bath Modeling in Vibrational Spectroscopy via Molecular Dynamics: A Machine Learning Framework for Hierarchical Equations of Motion (HEOM)
Kwanghee Park, Ju-Yeon Jo, Yoshitaka Tanimura
Molecular vibrations in solutions, especially OH stretching and bending in water, drive ultrafast energy relaxation and dephasing in chemical and biological systems. We present a m…