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cond-mat.mtrl-sci2026
Kinetic Monte Carlo-Ising Machine Optimization for Atomistic Inverse Design of Solid Electrolytes
Ai Koizumi, Tomofumi Tada, Ryo Tamura
Maximizing ionic conductivity remains a fundamental challenge in the atomistic design of solid electrolytes. To this end, we present a framework that combines kinetic Monte Carlo (…
cond-mat.mtrl-sci2016★ 8 cited
One-hundred-nm-scale electronic structure and transport calculations of organic polymers on the K computer
Hiroto Imachi, Seiya Yokoyama, Takami Kaji +3
One-hundred-nm-scale electronic structure calculations were carried out on the K supercomputer by our original simulation code ELSES (http://www.elses.jp/) The present paper report…