Kosuke Nakano¶

Ph.D. · Tenured Staff Scientist, National Institute for Materials Science (NIMS), Japan
Joint Staff Scientist, RIKEN Center for Emergent Matter Science (CEMS), Japan

I develop ab initio quantum Monte Carlo methods — and the software that makes them usable, jQMC and TurboRVB.

Research Profile / CV Google Scholar GitHub researchmap

Last update: Oct 13, 2026

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 ab initio QMC packages, “jQMC” and “TurboRVB”. 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¶

22 Sep 2026: My paper (first author) “Improving the accuracy of fixed-node diffusion Monte Carlo for non-covalent interactions” has been published in J. Chem. Phys.
20 Sep 2026: My pull request transferring the TREX-IO interface module to the PySCF core has been merged (PR #3454)! PySCF can now directly read and write TREX-IO files, which bridges PySCF and ab initio QMC packages such as jQMC and TurboRVB.
10 Sep 2026: My paper (co-author) “The Python simulations of chemistry framework: 10 years of an open-source quantum chemistry project” has been published in J. Chem. Phys.
10 Aug 2026: I gave an invited talk “A GPU-Native Ab Initio Quantum Monte Carlo Software Package: Implementation and Applications” at CCP 2026: XXXVII IUPAP Conference on Computational Physics (Korea).
2 Jun 2026: The first stable release (v0.2.2) of jQMC is out, including the Linear Method optimizer and many other improvements!
30 Mar 2026: My research on ab initio QMC and the development of TurboRVB and jQMC has been featured in NIMS NOW Vol. 26 No. 2 (日), the official magazine of NIMS!
27 Mar 2026: My paper (first author) “Fast evaluation of unbiased atomic forces in ab initio variational Monte Carlo via the Lagrangian technique” has been published in J. Chem. Phys.
11 Mar 2026: I gave an invited talk “Recent development of Algorithms and Software for Ab initio Quantum Monte Carlo Methods” at the 2nd International Symposium on Ab-Initio Electron Dynamics Simulation (AIEDS2) (Japan).
26 Feb 2026: I gave an invited talk “Ab Initio Quantum Monte Carlo Studies of High-Pressure Hydrogen and Hydrides with Machine-Learning Potentials” at the CEMS Topical Meeting on Recent Trends in Superconductivity (Japan).
5 Feb 2026: The first version (v0.1.0) of jQMC is released on PyPI!
27 Jan 2026: My paper (co-author) “Denser hydrogen inferred from first-principles simulations challenges Jupiter’s interior models” has been published in Phys. Rev. Research.
19 Jan 2026: I gave an invited talk “jQMC: A new ab-initio Quantum Monte Carlo package leveraging the JAX ecosystem” at the International Workshop on Massively Parallel Programming for Quantum Chemistry and Physics (MPQCP 2026) (RIKEN R-CCS, Kobe, Japan).
17 Dec 2025: I gave an invited talk “Development of Algorithms and Software for Ab Initio Quantum Monte Carlo Applications in Materials Science” at Pacifichem 2025 (Honolulu, Hawaii, USA).
21 Nov 2025: My paper (first author) “Load-balanced diffusion Monte Carlo method with lattice regularization” has been published in J. Chem. Phys.
29 Oct 2025: I gave an invited talk “Algorithms and Software for ab initio QMC to Generate Machine-Learning-Ready Force Data” at The 26th Asian Workshop on First-Principles Electronic Structure Calculations (ASIAN-26) (Tsukuba, Japan).
24 Sep 2025: My paper (co-author) “Self-Consistency Error Correction for Accurate Machine Learning Potentials from Variational Monte Carlo” has been published in J. Chem. Theory Comput.
24 Sep 2025: My paper (co-author) “Hydrogen liquid-liquid transition from first principles and machine learning” has been published in Phys. Rev. B.
8 Sep 2025: My paper (co-author) “Reproducibility of fixed-node diffusion Monte Carlo across diverse community codes: The case of water–methane dimer” has been published in J. Chem. Phys.
17 Aug 2025: The first alpha version of jQMC is released!
24 Jul 2025: I gave an invited talk “Ab Initio Quantum Monte Carlo Studies of High-Pressure Hydrogen and Hydrides with Machine-Learning Potentials” at CDRTS 2025 (International Workshop: Challenges in Designing Room Temperature Superconductors) (The University of Tokyo, Japan).
2 Jul 2025: I gave an invited talk “A New Ab Initio Quantum Monte Carlo Package Implemented with JAX” at the CECAM workshop Open software for neural wavefunctions.
30 Apr 2025: My paper (first author) “Basis Set Incompleteness Errors in Fixed-Node Diffusion Monte Carlo Calculations on Noncovalent Interactions” has been published in J. Chem. Theory Comput.
25 Mar 2025: I gave an invited talk “Recent developments and Future Perspectives of ab initio Quantum Monte Carlo Methods” at the Third Workshop on Density Functional Theory: Fundamentals, Developments, and Applications (DFT2025) (RIKEN Kobe Campus, Japan).
1 Jan 2025: I start a joint researcher position (supported by JST-BOOST) at RIKEN in Japan.
1 Jul 2024: My paper (co-author) “Principal deuterium Hugoniot via quantum Monte Carlo and Δ-learning” has been published in Phys. Rev. B.
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.
24 May 2024: My paper (first author) “Beyond Single-Reference Fixed-Node Approximation in Ab Initio Diffusion Monte Carlo Using Antisymmetrized Geminal Power Applied to Systems with Hundreds of Electrons” has been published in J. Chem. Theory Comput.
9 Feb 2024: I gave an invited talk “Towards the Applications of Ab Initio Quantum Monte Carlo in Materials Science” at Bridging Quantum Monte Carlo and High-Performance Simulations (Luxembourg).
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.
10 Jul 2023: I gave an invited talk “TurboRVB: past, present and future” at the Workshop on Quantum Monte Carlo Methods at Work for Describing Novel States of Matter (smr 3853) (ICTP, Trieste, Italy).
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.
7 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)!
2 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!
7 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.
2 Dec 2019: I am assigned to an assistant professor of Graduate School of Advanced Science and Technology, Japan Advanced Institute of Science and Technology (JAIST).
1 Aug 2019: I have got a JSPS Overseas Research Fellowship for FY2020.
20 May 2019: 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.
1 Dec 2018: I join Prof. Sandro Sorella lab. at SISSA (Italy) as a Postdoctoral Research Associate.
15 Nov 2018: 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.
8 Nov 2018: 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 2018: I made a presentation about the performance of DFT for optical constants of semiconductors in Japan Society of Applied Physics anual meeting .
3 Jan 2018: 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 2017: I have got Ph.D. in Computer and Information science!
21 Dec 2017: My paper (co-author) has been published in J. Am. Chem. Soc.
2 Nov 2017: 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 2017: 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 2016: 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.
1 Apr 2014: I join Corporate Research Center of Asahi Glass Co. Ltd..
24 Mar 2014: I have got M.Sc. in engineering!
27 Mar 2012: I have got B.Sc. in engineering!