66 citations · 576 across the 31 of their papers we have counts for
9 papers · 1 filter
High pressure hydrogen by machine learning and quantum Monte Carlo
Andrea Tirelli, Giacomo Tenti, Kousuke Nakano +1
We have developed a technique combining the accuracy of quantum Monte Carlo in describing the electron correlation with the efficiency of a Machine Learning Potential (MLP). We use…
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…
Diffusion Monte Carlo Study on Relative Stabilities of Boron Nitride Polymorphs
Yutaka Nikaido, Tom Ichibha, Kenta Hongo +5
Although Boron nitride (BN) is a well-known compound widely used for engineering and scientific purposes, the phase stability of its polymorphs, one of its most fundamental propert…
Space-warp coordinate transformation for efficient ionic force calculations in quantum Monte Carlo
Kousuke Nakano, Abhishek Raghav, Sandro Sorella
Ab-initio quantum Monte Carlo (QMC) methods are a state-of-the-art computational approach to obtaining highly accurate many-body wave functions. Although QMC methods are widely use…
High-pressure Mg-Sc-H phase diagram and its superconductivity from first-principles calculations
Peng Song, Zhufeng Hou, Pedro Baptista de Castro +4
In this work, global search for crystal structures of ternary Mg-Sc-H hydrides (MgScH) under high pressure ( GPa) were performed using the evolutiona…
The systematic study on the stability and superconductivity of Y-Mg-H compounds under high pressure
Peng Song, Zhufeng Hou, Pedro Baptista de Castro +4
Motivated by recent discovery of yttrium-based high-temperature ternary superconducting hydrides (e.g., CaYH, LaYH, and ScYH), we have employed evolutionary alg…
Using reinforcement learning to autonomously identify sources of error for agents in group missions
Keishu Utimula, Ken-taro Hayaschi, Trevor J. Bihl +2
When agents swarm to execute a mission, some of them frequently exhibit sudden failure, as observed from the command base. It is generally difficult to determine whether a failure…
High- superconducting hydrides formed by LaH and YH cage structures as basic blocks
Peng Song, Zhufeng Hou, Pedro Baptista de Castro +4
Based on recent studies regarding high-temperature (high-) La-Y ternary hydrides (e.g., -LaYH, -LaYH, and -(La,Y)H$_{…
High- ternary metal hydrides, YKH and LaKH, discovered by machine learning
Peng Song, Zhufeng Hou, Pedro Baptista de Castro +4
The search for hydride compounds that exhibit high superconductivity has been extensively studied. Within the range of binary hydride compounds, the studies have been develop…