Keio University Human Biology-Microbiome-Quantum Research Center (WPI-Bio2Q) will hold a seminar as follows.
This is an event for faculty, students, and staff of Keio University.

Talk 1

Molecular dynamics (MD) simulations provide an atomistic route to the
finite-temperature properties of materials systems. However, observables
governed by rare events and long-time correlations, such as transport
coefficients and reaction rates, often require prohibitively large numbers of
samples to converge. To address this challenge, we introduce our newly
developed Koopman–von Neumann Molecular Dynamics (KvN-MD). By shifting the
description from individual atomic trajectories to phase-space distribution
functions, KvN-MD reformulates classical molecular dynamics as unitary
evolution on a Hilbert space. We will outline its theoretical foundations and
explain how physical observables can be evaluated efficiently on quantum
computers within this representation.

Talk 2

Density functional theory (DFT) calculations are essential for a wide range of
material study and development. However, its high computational cost has
remained a significant challenge for large-scale systems. In this seminar, we
introduce a newly developed DFT algorithm for quantum computers that may
achieve exponential speedup for general-purpose (weakly correlated) materials.
We will present the foundation of the DFT, our quantum algorithm, and
demonstrate its application for material analysis, which covers a vast majority
of practical materials.