66 citations · 576 across the 31 of their papers we have counts for
31 papers
Quadrupolar phase transition in superconducting lanthanum hydride
Abhishek Raghav, Kousuke Nakano, Marco Cherubini +2
Lanthanum hydride (LaH) has been widely studied for its high superconducting critical temperature of 250 K at about 170 GPa pressure. Although the structural -t…
TurboGenius: Python suite for high-throughput calculations of ab initio quantum Monte Carlo methods
Kousuke Nakano, Oto Kohulák, Abhishek Raghav +2
TurboGenius is an open-source Python package designed to fully control ab initio quantum Monte Carlo (QMC) jobs using a Python script, which allows one to perform high-throughput c…
Principal deuterium Hugoniot via Quantum Monte Carlo and -learning
Giacomo Tenti, Kousuke Nakano, Andrea Tirelli +2
We present a study of the principal deuterium Hugoniot for pressures up to GPa, using Machine Learning potentials (MLPs) trained with Quantum Monte Carlo (QMC) energies, forc…
Towards chemical accuracy using the Jastrow correlated antisymmetrized geminal power ansatz
Abhishek Raghav, Ryo Maezono, Kenta Hongo +2
Herein, we report accurate atomization energy calculations for 55 molecules in the Gaussian-2 (G2) set using lattice regularized diffusion Monte Carlo (LRDMC). We compare the Jastr…
Topological data analysis for revealing structural origin of density anomalies in silica glass
Andrea Tirelli, Kousuke Nakano
Topological data analysis (TDA) is a new emerging and powerful tool to understand the medium range structure ordering of multi-scale data. This study investigates the density anoma…
High-pressure BaCN phases explored by genetic algorithm
Peng Song, Mari Kawaguchi, Yuji Masubuchi +4
Polymers containing nitrogen have attracted much attention in connection with their application to high energy density materials (HEDMs), in which energy is inherent in the triple…
Potential high- superconductivity in YCeH and LaCeH under pressure
Peng Song, Zhufeng Hou, Kousuke Nakano +2
Lanthanum, yttrium, and cerium hydrides are the three most well-known superconducting binary hydrides (La-H, Y-H, and Ce-H systems), which have gained great attention in both theor…
Quantum phase diagram of high-pressure hydrogen
Lorenzo Monacelli, Michele Casula, Kosuke Nakano +2
The interplay between electron correlation and nuclear quantum effects makes our understanding of elemental hydrogen a formidable challenge. Here, we present the phase diagram of h…
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…
Atomic forces by quantum Monte Carlo: application to phonon dispersion calculation
Kousuke Nakano, Tommaso Morresi, Michele Casula +2
We report the first successful application of the {\it ab initio} quantum Monte Carlo (QMC) framework to a phonon dispersion calculation. A full phonon dispersion of diamond is suc…
Diffusion Monte Carlo evaluation of disiloxane linearization barrier
Adie Tri Hanindriyo, Amit Kumar Singh Yadav, Tom Ichibha +3
The disiloxane molecule is a prime example of silicate compounds containing the Si-O-Si bridge. The molecule is of significant interest within the field of quantum chemistry, owing…
Ab-initio-based Interface Modeling and Statistical Analysis for Estimate of the Water Contact Angle on a Metallic Cu(111) Surface
Takahiro Murono, Kenta Hongo, Kousuke Nakano +1
Controlling the water contact angle on a surface is important for regulating its wettability in industrial applications, which involves developing ab initio prediction scheme of ac…
Feature space of XRD patterns constructed by auto-encorder
Keishu Utimula, Masao Yano, Hiroyuki Kimoto +3
It would be a natural expectation that only major peaks, not all of them, would make an important contribution to the characterization of the XRD pattern. We developed a scheme tha…
TurboRVB: a many-body toolkit for {\it ab initio} electronic simulations by quantum Monte Carlo
Kousuke Nakano, Claudio Attaccalite, Matteo Barborini +9
TurboRVB is a computational package for {\it ab initio} Quantum Monte Carlo (QMC) simulations of both molecular and bulk electronic systems. The code implements two types of well e…
General correlated geminal ansatz for electronic structure calculations: exploiting Pfaffians in place of determinants
Claudio Genovese, Tomonori Shirakawa, Kousuke Nakano +1
We propose here a single Pfaffian correlated variational ansatz, that dramatically improves the accuracy with respect to the single determinant one, while remaining at a similar co…
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…