AtomREM: Non-empirical seeker of the minimum energy escape paths on many-dimensional potential landscapes without coarse graining

2 code implementations • 31 Jul 2019 • Yuri S. Nagornov, Ryosuke Akashi

This method is based on the Master equation for the distribution function of the atomic configuration which has a nature to seek the MEP up along the valley of the potential surface.

Computational Physics Materials Science Statistical Mechanics Chemical Physics

Non-empirical weighted Langevin mechanics for the potential escape problem: parallel algorithm and application to the Argon clusters

no code implementations • 17 Dec 2018 • Yuri S. Nagornov, Ryosuke Akashi

We also explore efficient ways to reduce the number of walkers required for the accurate tracking of the MEP and generate initial positions automatically.

Statistical Mechanics Materials Science Chemical Physics

Search for Common Minima in Joint Optimization of Multiple Cost Functions

no code implementations • 21 Aug 2018 • Daiki Adachi, Naoto Tsujimoto, Ryosuke Akashi, Synge Todo, Shinji Tsuneyuki

Unlike the conventional joint optimization schemes, which try to find minima in a weighted sum of cost functions, the COM explores search space for common minima shared by all the cost functions.