290 citations · 1.6k across the 46 of their papers we have counts for
6 papers · 1 filter
Non-empirical weighted Langevin mechanics for the potential escape problem: parallel algorithm and application to the Argon clusters
Yuri S. Nagornov, Ryosuke Akashi
Recently a non-empirical stochastic walker algorithm has been developed to search for the minimum-energy escape paths (MEP) from the minima of the potential surface [J. Phys. Soc.…
First-principles study of phonon anharmonicity and negative thermal expansion in ScF3
Yusuke Oba, Terumasa Tadano, Ryosuke Akashi +1
The microscopic origin of the large negative thermal expansion of cubic scandium trifluorides (ScF3) is investigated by performing a set of anharmonic free-energy calculations base…
Superconductivity of and polyhydrides
Ivan A. Kruglov, Dmitrii V. Semenok, Hao Song +8
We explore high-pressure phase stability and superconductivity of lanthanum hydrides (m=4-11,16). We predict stability of a hitherto unreported polyhydride -$LaH_{1…
Search for Common Minima in Joint Optimization of Multiple Cost Functions
Daiki Adachi, Naoto Tsujimoto, Ryosuke Akashi +2
We present a novel optimization method, named the Combined Optimization Method (COM), for the joint optimization of two or more cost functions. Unlike the conventional joint optimi…
Stochastic formalism for thermally driven distribution frontier: A nonempirical approach to the potential escape problem
Ryosuke Akashi, Yuri S. Nagornov
We develop a non-empirical scheme to search for the minimum-energy escape paths from the minima of the potential surface to unknown saddle points nearby. A stochastic algorithm is…
Neural-network Kohn-Sham exchange-correlation potential and its out-of-training transferability
Ryo Nagai, Ryosuke Akashi, Shu Sasaki +1
We incorporate in the Kohn-Sham self consistent equation a trained neural-network projection from the charge density distribution to the Hartree-exchange-correlation potential $n \…