3 papers
physics.chem-ph2026
Structure-resolved free energy estimation of the 38-atom Lennard Jones cluster via population annealing
Akie Kowaguchi, Koji Hukushima
We systematically investigate the thermodynamic landscape of the 38-atom Lennard--Jones cluster LJ using Population Annealing (PA), a method suited for systems with challeng…
cond-mat.soft2025
A patchy-particle 3-dimensional octagonal quasicrystal
Akie Kowaguchi, Savan Mehta, Jonathan P. K. Doye +1
We devise an ideal 3-dimensional octagonal quasicrystal that is based upon the 2-dimensional Ammann-Beenker tiling and that is potentially suitable for realization with patchy part…
cond-mat.stat-mech2025
Navigating Phase Transitions with Path-Finding Algorithms: A Strategic Approach to Replica Exchange Monte Carlo
Akie Kowaguchi, Katsuhiro Endo, Kentaro Nomura +3
The replica exchange method is a powerful tool for overcoming slow relaxation in molecular simulations, but its efficiency depends strongly on the choice of the number and interval…