Center for Computational Science (CCS) Seminar, followed by a Quantum Convergence Afternoon Tea Social, featuring Yoshitaka Tanimura, Professor, Kyoto University

Date: February 21, 2024
Time: 3:00 pm – 4:30 pm ET
Location: Center for Computing & Data Sciences, 665 Commonwealth Ave, Boston, MA 02215, Room 1101

Speaker: Yoshitaka Tanimura, Professor in the Department of Chemistry, Kyoto University

Talk Title: Classical and quantum thermodynamic theory described by a system–baths model: The minimum work and exothermic principles

Abstract: We develop classical and quantum thermodynamic theories based on a system-baths model that can describe isothermal, isentropic, thermostatic, and entropic processes. Our argument is based on the minimum work principle for external force and susceptibility and the minimum exothermic principle for temperature and entropy. Thermodynamic potentials such as the Helmholtz energy, Gibbs energy, enthalpy, and internal energy can then be obtained as the minimum values of work and heat evaluated from quasi–static changes in these intensive and extensive thermodynamic variables, which can be converted to each other by the time-dependent Legendre transformation. Our results are verified numerically by evaluating the thermodynamic potentials for a system described in phase space through the use of the low–temperature quantum Fokker-Planck equations in the quantum case and the Kramers equation in the classical case both developed for the thermodynamic systems–baths model. Finally, the extension of these thermodynamic variables and relations to the full nonequilibrium regime will be presented.

Bio: Yoshitaka Tanimura received his Ph.D. under the guidance of Professor Ryogo Kubo at Department of Physics from Keio University in 1989.  He was at the University of Illinois and the University of Rochester as a postdoctoral fellow of Professor Peter G. Wolynes and Professor Shaul Mukamel, respectively.  Then he spent nine years as associate professor at the Institute for Molecular Science before joining the faculty at Kyoto University in 2003. Research in his group is broadly concerned with the dynamic theory of processes of chemical interest in condensed matter. He developed theoretical descriptions and simulation methods to explore nonMarkovian and non-perturbative dissipative dynamics based on the reduced hierarchy equations of motion and path integral formulation to investigate tunneling phenomena, electron transfer reactions, and ultrafast nonlinear optical spectroscopy of molecular system in condensed-phase and biological systems. Based upon one of his expressions, he proposed high order multidimensional vibrational spectroscopy in 1993. This spectroscopy gives direct information on the anharmonic motions of molecules and provides a unique probe of quantum dynamics in condensed phase.  This work stimulated an entirely new field of spectroscopy.

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