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…
A Multimode Classical Hierarchical Fokker-Planck Equations Approach to Molecular Vibrations: Simulating Two-Dimensional Spectra
Ryotaro Hoshino, Yoshitaka Tanimura
The multimode Brownian model with nonlinear system-bath coupling offers a flexible framework for studying both intra- and intermolecular vibrational modes in condensed-phase molecu…
Quantum hierarchical Fokker-Planck equations with U(1) gauge fields: Application to the Aharonov-Bohm ring
Hyeonseok Yang, Shoki Koyanagi, Yoshitaka Tanimura
We investigate a three-dimensional subsystem under a time-dependent U(1) gauge field coupled to rotationally invariant environments. To capture the dynamic behavior of the subsyste…
Quantum Hierarchical Fokker-Planck Equations with U(1) Gauge Fields (U(1)-QHFPE): A Computational Framework for Aharonov-Bohm Effects
Shoki Koyanagi, Hyeonseok Yang, Yoshitaka Tanimura
We introduce U(1)-QHFPE, a non-Markovian and non-perturbative open quantum dynamics software package for solving quantum Fokker-Planck equations incorporating gauge fields within t…
Analysis of intramolecular modes of liquid water in two-dimensional spectroscopy: a classical hierarchical equations of motion approach
Ryotaro Hoshino, Yoshitaka Tanimura
Two-dimensional (2D) vibrational spectroscopy is a powerful means of investigating the structure and dynamics of complex molecules in condensed phases. However, even in theory, ana…
Thermodynamic quantum Fokker-Planck equations and their application to thermostatic Stirling engine
Shoki Koyanagi, Yoshitaka Tanimura
We developed a computer code for the thermodynamic quantum Fokker-Planck equations (T-QFPE), derived from a thermodynamic system-bath model. This model consists of an anharmonic su…
Hierarchical equations of motion for multiple baths (HEOM-MB) and their application to Carnot cycle
Shoki Koyanagi, Yoshitaka Tanimura
We have developed a computer code for the thermodynamic hierarchical equations of motion derived from a spin subsystem coupled to multiple Drude baths at different temperatures, wh…
Classical and quantum thermodynamics described as a system-bath model: The dimensionless minimum work principle
Shoki Koyanagi, Yoshitaka Tanimura
We formulate a thermodynamic theory applicable to both classical and quantum systems. These systems are depicted as thermodynamic system-bath models capable of handling isothermal,…
Classical and quantum thermodynamics in a non-equilibrium regime: Application to Stirling engine
Shoki Koyanagi, Yoshitaka Tanimura
We have developed a thermodynamic theory in the non-equilibrium regime, which we describe as a thermodynamic system-bath model [S. Koyanagi and Y. Tanimura, J. Chem. Phys. \textbf{…