15 citations · 64 across the 14 of their papers we have counts for
14 papers
Isotope Effects in 2D correlation infrared Spectra of Water: HEOM Analysis of Molecular Dynamics-Based Machine Learning Models
Kwanghee Park, Ryotaro Hoshino, Yoshitaka Tanimura
We model, simulate, and analyze the intramolecular modes of liquid H2O and D2O to elucidate how energy excitation, relaxation, and vibrational dephasing interplay through anharmoni…
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)…
HEOM-Based Numerical Framework for Quantum Simulation of Two-Dimensional Vibrational Spectra in Molecular Liquids (HEOM-2DVS)
Ryotaro Hoshino, Yoshitaka Tanimura
The multi-mode anharmonic Brownian motion model provides a universal framework for simulating molecular vibrations in condensed phases. When vibrational energy surpasses thermal ex…
MO-HEOM: Extending Hierarchical Equations of Motion to Molecular Orbital Space
Yankai Zhang, Yoshitaka Tanimura, So Hirata
Studies of quantum thermal effects on molecular excitation dynamics have often relied on oversimplified models, such as energy eigenstates or low-dimensional potentials, which fail…
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…
Open Quantum Dynamics Theory for Coulomb Potentials: Hierarchical Equations of Motion for Atomic Orbitals (AO-HEOM)
Yankai Zhang, Yoshitaka Tanimura
We investigate the quantum dynamics of Coulomb potential systems in thermal baths. We study these systems within the framework of open quantum dynamics theory, focusing on preservi…