50 citations · 81 across the 6 of their papers we have counts for
6 papers
Application of canonical augmentation to the atomic substitution problem
Genki I. Prayogo, Andrea Tirelli, Keishu Utimula +3
A common approach for studying a solid solution or disordered system within a periodic ab-initio framework is to create a supercell in which a certain amount of target elements is…
Importance of van der Waals interactions in hydrogen adsorption on a silicon-carbide nanotube revisited with vdW-DFT and quantum Monte Carlo
Genki I. Prayogo, Hyeondeok Shin, Anouar Benali +2
DFT is a valuable tool for calculating adsorption energies toward designing materials for hydrogen storage. However, dispersion forces being absent from the theory, it remains uncl…
Quantum annealing approach to Ionic Diffusion in Solid
Keishu Utimula, Tom Ichibha, Genki I. Prayogo +3
We have developed a framework for using quantum annealing computation to evaluate a key quantity in ionic diffusion in solids, the correlation factor. Existing methods can only cal…
Stochastic estimations of a total number of classes for the clusterings with too enormous samples to be accommodate into a clustering engine
Keishu Utimula, Genki I. Prayogo, Kousuke Nakano +2
We considered the problem how to handle the exploding number of possibilities to be sorted into irreducible classes by using a clustering tool when its input capacity cannot accomm…
Quantum Monte Carlo calculations of energy gaps from first principles
Ryan J. Hunt, Marcin Szyniszewski, Genki I. Prayogo +2
We review the use of continuum quantum Monte Carlo (QMC) methods for the calculation of energy gaps from first principles, and present a broad set of excited-state calculations car…
A new ab initio modeling scheme for ion self-diffusion coefficient applied for ε-Cu3Sn phase of Cu-Sn alloy
Tom Ichibha, Genki Prayogo, Kenta Hongo +1
We present a new modeling scheme for ion self-diffusion coefficient, which broadens the applicable scope of ab initio approach. The essential concepts of the scheme are `domain div…