Kosuke Nakano’s website.¶

Last update: Aug 25, 2024

About me¶

I am currently studying ab initio Quantum Monte Carlo (QMC) methods and their applications in National Institute for Materials Science(NIMS) in Japan. I am one of the leading developers of the ab initio QMC packages “TurboRVB” and “TurboGenius”. Please have a look at Research themes for the details. My publications are listed in Google Scholar and ResearchMap(日). The Research Grants I have received so far are listed in ResearchMap(日).

Research History¶

(28 May 2024) My paper (first author) “Efficient calculation of unbiased atomic forces in ab initio variational Monte Carlo” has been published in Phys. Rev. B.
(11 Dec. 2023) My paper (first author) “TurboGenius: Python suite for high-throughput calculations of ab initio quantum Monte Carlo methods” has been published in J. Chem. Phys.
(5 May 2023) My paper (co-author) “TREXIO: A file format and library for quantum chemistry” has been published in J. Chem. Phys.
(4 Apr. 2023) My paper (last author) “Toward Chemical Accuracy Using the Jastrow Correlated Antisymmetrized Geminal Power Ansatz” has been published in J. Chem. Theory Comput.
(31 Mar. 2023) My paper (last author) “Topological Data Analysis for Revealing the Structural Origin of Density Anomalies in Silica Glass” has been published in J. Phys. Chem. B.
(13 Mar. 2023) My paper (co-author) “Quantum phase diagram of high-pressure hydrogen” has been published in Nat. Phys.
(1 Jan. 2023) I have got a tenure researcher position at National Institute for Materials Science (NIMS) in Japan!
(8 Jul. 2022) My paper (co-author) “High-pressure hydrogen by machine learning and quantum Monte Carlo” has been published in Phys. Rev. B.
(9 Jun. 2022) My paper (last author) “SHRY: Application of canonical augmentation to the atomic substitution problem” has been published in J. Chem. Inf. Model.
(16 May. 2022) My paper (co-author) “Computational design to suppress thermal runaway of Li-ion batteries via atomic substitutions to cathode materials” has been published in ACS Appl. Mater. Interfaces.
(24 Mar. 2022) My paper (last author) “Diffusion Monte Carlo Study on Relative Stabilities of Boron Nitride Polymorphs” has been published in J. Phys. Chem. C.
(18 Jan. 2022) My paper (first author) “Space-warp coordinate transformation for efficient ionic force calculations in quantum Monte Carlo” has been published in J. Chem. Phys. (2022).
(18 Jan. 2022) My paper (co-author) “The Systematic Study on the Stability and Superconductivity of Y-Mg-H Compounds under High Pressure” has been published in Adv. Theory Simul.
(11 Jan. 2022) My paper (co-author) “Diffusion Monte Carlo evaluation of disiloxane linearisation barrier” has been published in Phys. Chem. Chem. Phys.
(07 Dec. 2021) My paper (co-author) “High-T_c Superconducting Hydrides Formed by LaH₂₄ and YH₂₄ Cage Structures as Basic Blocks” has been published in Chem. Mater.
(12 Jul. 2021) We have organized Summer School on Quantum Monte Carlo methods 2021, TurboRVB workshop (held on 12-16 July 2021) at SISSA (Italy)!
(02 Jul. 2021) My paper (co-author) “High-Throughput Evaluation of Discharge Profiles of Nickel Substitution in LiNiO₂ by Ab Initio Calculations” has been published in J. Phys. Chem. C.
(31 Mar. 2021) My paper (co-author) “A quantum annealing approach to ionic diffusion in solids” has been published in Sci. Rep.
(26 Mar. 2021) My paper (co-author) “Stochastic Estimations of the Total Number of Classes for a Clustering having Extremely Large Samples to be Included in the Clustering Engine” has been published in Adv. Theory Simul.
(15 Mar. 2021) My paper (first author) “Atomic forces by quantum Monte Carlo: Application to phonon dispersion calculation” has been published in Phys. Rev. B. This paper has been selected as an Editors’ Suggestion.
(11 Feb. 2021) My paper (co-author) “GaN bandgap bias caused by semi-core treatment in pseudopotentials analyzed by the diffusion Monte Carlo method” has been published in AIP Adv.
(27 Jan. 2021) My paper (co-author) “Pressure-Induced Collapse Transition in BaTi₂Pn₂O (Pn = As, Sb) with an Unusual Pn–Pn Bond Elongation” has been published in Inorg. chem.
(19 Aug. 2020) My paper (co-author) “General Correlated Geminal Ansatz for Electronic Structure Calculations: Exploiting Pfaffians in Place of Determinants” has been published in J. Chem. Theory Comput.
(18 Aug. 2020) My paper (co-author) “Hydride-Reduced Eu₂SrFe₂O₆: A T‐to-T′ Conversion Enabling Fe2+ in Square-Planar Coordination” has been published in Inorg. Chem.
(29 May 2020) My paper (first author) “TurboRVB: a many-body toolkit for ab initio electronic simulations by quantum Monte Carlo” has been published in J. Chem. Phys. This achievement has been press-released (JP/EN) from my institution!
(07 Apr. 2020) My paper (first author) “Speeding up ab initio diffusion Monte Carlo simulations by a smart lattice regularization” has been published in Phys. Rev. B.
(02 Dec. 19) I am assigned to an assistant professor of Graduate School of Advanced Science and Technology, Japan Advanced Institute of Science and Technology (JAIST).
(01 Aug. 19) I have got a JSPS Overseas Research Fellowship for FY2020 (2020/9-2022/8).
(20 May. 19) My paper (first author) “All-electron quantum Monte Carlo with Jastrow single determinant Ansatz: application to the sodium dimer” has been published in J. Chem. Theory Comput.
(01 Dec. 18) I am assigned to Postdoctoral Research Associate in Prof. Sandro Sorella lab. at SISSA (Italy).
(20 Nov. 18) I left Innovative Technology Research Center of AGC Inc. where I have been working for four and half years as a researcher.
(15 Nov. 18) My paper (co-author) “High‐Pressure Synthesis of A₂NiO₂Ag₂Se₂ (A=Sr, Ba) with a High‐Spin Ni2+ in Square‐Planar Coordination” has been published in Angew. Chem. Int. Ed.
(08 Nov. 18) My paper (first author) “Estimation of maximum absorption wavelength of polymethine dyes in visible and near-infrared region based on time-dependent density functional theory” has been published in published in Chem. Phys.
(17 Mar. 18) I made a presentation about the performance of DFT for optical constants of semiconductors in Japan Society of Applied Physics anual meeting .
(03 Jan. 18) My paper (first author) “Assessing the performance of the Tran–Blaha modified Becke–Johnson exchange potential for optical constants of semiconductors in the ultraviolet–visible light region” has been published in published in J. Appl. Phys.
(22 Dec. 17) I have got Ph.D. in Computer and Information science!
(21 Dec. 17) My paper (co-author) has been published in J. Am. Chem. Soc.
(02 Nov. 17) My paper (first author) “Investigation into Structural Phase Transitions in Layered Titanium-Oxypnictides by a Computational Phonon Analysis” has been published in Inorg. Chem.
(10 Apr. 17) My paper (co-author) “Hypervalent Bismuthides La₃MBi₅ (M = Ti, Zr, Hf) and Related Antimonides: Absence of Superconductivity” has been published in Inorg. Chem.
(19 Jul. 16) My paper (first author) “Phonon dispersions and Fermi surfaces nesting explaining the variety of charge ordering in titanium-oxypnictides superconductors” has been published in Sci. Rep.