1. Kousuke Nakano, Benjamin X. Shi, Dario Alfè, Andrea Zen. Improving the accuracy of fixed-node diffusion Monte Carlo for non-covalent interactions. The Journal of Chemical Physics. 165 [12] 124102-1-124102-11. 2026. Open Access
2. Qiming Sun, Matthew R. Hermes, Xiaojie Wu, Huanchen Zhai, Xing Zhang, Abdelrahman M. Ahmed, Juan José Aucar, Oliver J. Backhouse, Samragni Banerjee, Peng Bao, Nikolay A. Bogdanov, Kyle Bystrom, Frédéric Chapoton, Ning-Yuan Chen, Ivan Yu. Chernyshov, Helen S. Clifford, Sander Cohen-Janes, Zhi-Hao Cui, Yann D. Damour, Nike Dattani, Linus Bjarne Dittmer, Sebastian Ehlert, Janus Juul Eriksen, Francesco A. Evangelista, Simon A. Ewing, Ardavan Farahvash, Kevin Focke, Yang Gao, Kevin E. Gasperich, Nathan Gillispie, Jonas Greiner, Matthew R. Hennefarth, Jan Hermann, Christopher Hillenbrand, Joonatan Huhtasalo, Basil Ibrahim, Bhavnesh Jangid, Alireza Nejati Javaremi, Andrew J. Jenkins, Yu Jin, Daniel S. King, Derk Pieter Kooi, Jo S. Kurian, Henrik R. Larsson, Bryan Tak Gwong Lau, Seunghoon Lee, Susi Lehtola, Chenghan Li, Hao Li, Jiachen Li, Rui Li, Shuhang Li, Aleksandr O. Lykhin, Ankit Mahajan, Nastasia Mauger, Pablo del Mazo-Sevillano, Jonathan Moussa, Kousuke Nakano, Verena A. Neufeld, Linqing Peng, Hung Q. Pham, Peter Pinski, Pavel Pokhilko, Zhichen Pu, Yubing Qian, Stephen Jon Quiton, Wanja T. Schulze, Thais R. Scott, Aniruddha Seal, James D. Serna, James E. T. Smith, Kori E. Smyser, Terrence Stahl, Chong Sun, Kevin J. Sung, Egor Trushin, Shiv Upadhyay, Ethan A. Vo, Thijs Vogels, Shirong Wang, Tai Wang, Xiao Wang, Xubo Wang, Yuanheng Wang, Mark Williamson, Junjie Yang, Hong-Zhou Ye, Chia-Nan Yeh, Haiyang Yu, Jincheng Yu, Victor Wen-zhe Yu, Chaoqun Zhang, Dayou Zhang, Yichi Zhang, Zijun Zhao, Zehao Zhou, Andrew J. Zhu, Tianyu Zhu, Timothy C. Berkelbach, Laura Gagliardi, Sandeep Sharma, Alexander Yu. Sokolov, Garnet Kin-Lic Chan. The Python simulations of chemistry framework: 10 years of an open-source quantum chemistry project. The Journal of Chemical Physics. 165 [10] 102502-1-102502-19. 2026. Open Access
3. Kousuke Nakano, Stefano Battaglia, Jürg Hutter. Fast evaluation of unbiased atomic forces in ab initio variational Monte Carlo via the Lagrangian technique. The Journal of Chemical Physics. 164 [12] 124113-1-124113-20. 2026. Open Access
4. Cesare Cozza, Kousuke Nakano, Saburo Howard, Hao Xie, Ravit Helled, Guglielmo Mazzola. Denser hydrogen inferred from first-principles simulations challenges Jupiter’s interior models. Physical Review Research. 8 [1] 013089-1-013089-26. 2026. Open Access

2025

1. Koji Kimoto, Fumihiko Uesugi, Koji Harano, Jun Kikkawa, Ovidiu Cretu, Yuki Shibazaki, Motoki Shiga, Atsushi Togo. Nonnegative matrix factorization incorporating domain specific constraints for four dimensional scanning transmission electron microscopy. Scientific Reports. 15 [1] 39143-1-39143-14. 2025. Open Access
2. Kousuke Nakano, Sandro Sorella, Michele Casula. Load-balanced diffusion Monte Carlo method with lattice regularization. The Journal of Chemical Physics. 163 [19] 194117-1-194117-16. 2025. Open Access
3. Giacomo Tenti, Kousuke Nakano, Michele Casula. Self-Consistency Error Correction for Accurate Machine Learning Potentials from Variational Monte Carlo. Journal of Chemical Theory and Computation. 21 [19] 9335-9346. 2025. Open Access
4. Alan J. H. McGaughey, Lucas Lindsay, Hua Bao, Tomu Hamakawa, Rinkle Juneja, Shouhang Li, Wu Li, Ryota Masuki, Fanchen Meng, Han Meng, Tribhuwan Pandey, Cheng Shao, Junichiro Shiomi, Terumasa Tadano, Atsushi Togo, Ao Wang, Xinyu Zhang. Phonon Olympics: Phonon property and lattice thermal conductivity benchmarking from open-source packages. Journal of Applied Physics. 138 [13] 135108-1-135108-26. 2025. Open Access
5. Flaviano Della Pia, Benjamin X. Shi, Yasmine S. Al-Hamdani, Dario Alfé, Tyler A. Anderson, Matteo Barborini, Anouar Benali, Michele Casula, Neil D. Drummond, Matúš Dubecký, Claudia Filippi, Paul R. C. Kent, Jaron T. Krogel, Pablo López Ríos, Arne Lüchow, Ye Luo, Angelos Michaelides, Lubos Mitas, Kousuke Nakano, Richard J. Needs, Manolo C. Per, Anthony Scemama, Jil Schultze, Ravindra Shinde, Emiel Slootman, Sandro Sorella, Alexandre Tkatchenko, Mike Towler, C. J. Umrigar, Lucas K. Wagner, William A. Wheeler, Haihan Zhou, Andrea Zen. Reproducibility of fixed-node diffusion Monte Carlo across diverse community codes: The case of water–methane dimer. The Journal of Chemical Physics. 163 [10] 104110-1-104110-12. 2025. Open Access
6. Giacomo Tenti, Bastian Jäckl, Kousuke Nakano, Matthias Rupp, Michele Casula. Hydrogen liquid-liquid transition from first principles and machine learning. Physical Review B. 112 [10] 104208-1-104208-8. 2025. Open Access
7. Kousuke Nakano, Benjamin X. Shi, Dario Alfè, Andrea Zen. Basis Set Incompleteness Errors in Fixed-Node Diffusion Monte Carlo Calculations on Noncovalent Interactions. Journal of Chemical Theory and Computation. 21 [9] 4426-4434. 2025. Open Access

2024

1. Kohei Shinohara, Atsushi Togo. Algorithm for spin symmetry operation search. Acta Crystallographica Section A Foundations and Advances. 80 [1] 94-103. 2024. Open Access
2. Atsushi Togo, Kohei Shinohara. Spglib: a software library for crystal symmetry search. Science and Technology of Advanced Materials: Methods. 4 [1] 2384822-1-2384836-15. 2024. Open Access
3. Atsuto Seko, Atsushi Togo. Projector-based efficient estimation of force constants. Physical Review B. 110 [21] 214302-1-214302-18. 2024. Open Access
4. Jingheng Fu, Atsushi Togo. Symmetry classification of 2D materials: layer groups versus space groups. 2D Materials. 11 [3] 035009. 2024. Open Access
5. Giacomo Tenti, Kousuke Nakano. Principal deuterium Hugoniot via quantum Monte Carlo and $\Delta$-learning. Physical Review B. 110 [4] L041107-1-L041107-7. 2024. Open Access
6. Kousuke Nakano, Sandro Sorella. Beyond Single-Reference Fixed-Node Approximation in Ab Initio Diffusion Monte Carlo Using Antisymmetrized Geminal Power Applied to Systems with Hundreds of Electrons. Journal of Chemical Theory and Computation. 20 [11] 4591-4604. 2024. Open Access
7. Atsushi Togo, Atsuto Seko. On-the-fly training of polynomial machine learning potentials in computing lattice thermal conductivity. The Journal of Chemical Physics. 160 [21] 211001-1-211011-11. 2024. Open Access
8. Kousuke Nakano, Michele Casula. Efficient calculation of unbiased atomic forces in ab initio variational Monte Carlo. Physical Review B. 109 [20] 205151-1-205151-7. 2024. Open Access
9. Hikaru Watanabe, Atsushi Togo. Symmetry analysis with spin crystallographic groups: Disentangling effects free of spin-orbit coupling in emergent electromagnetism. Physical Review B. 109 [9] 094438. 2024. Open Access

2023

1. Kohei Shinohara, Atsushi Togo. Algorithms for magnetic symmetry operation search and identification of magnetic space group from magnetic crystal structure. Acta Crystallographica Section A Foundations and Advances. 79 [5] 390-398. 2023.
2. Kohei Shinohara, Atsushi Togo. spgrep: On-the-fly generator of space-group irreduciblerepresentations. Journal of Open Source Software. 8 [85] 5269. 2023.
3. Kousuke Nakano, Oto Kohulák. TurboGenius: Python suite for high-throughput calculations of ab initio quantum Monte Carlo methods. The Journal of Chemical Physics. 159 [22] 224801. 2023. Open Access
4. Atsushi Togo, Laurent Chaput, Terumasa Tadano. Implementation strategies in phonopy and phono3py. Journal of Physics: Condensed Matter. 35 [35] 353001. 2023. Open Access
5. Daichi Kato, Kousuke Nakano. Evolutionary Algorithm Directed Synthesis of Mixed Anion Compounds LaF₂X (X=Br, I) and LaFI₂. Angewandte Chemie International Edition. 62 [30] e2023014. 2023.
6. Ryo MAEZONO, Kosuke NAKANO. データサイエンスを活用した結晶構造の分類、識別、予測. 日本結晶学会誌. 65 [2] 122-127. 2023.
7. Evgeny Posenitskiy, Vijay Gopal Chilkuri, Abdallah Ammar, Michał Hapka, Katarzyna Pernal, Ravindra Shinde, Edgar Josué Landinez Borda, Claudia Filippi, Kosuke Nakano, Otto Kohulák, Sandro Sorella, Pablo de Oliveira Castro, William Jalby, Pablo López Ríos, Ali Alavi, Anthony Scemama. TREXIO: A file format and library for quantum chemistry. The Journal of Chemical Physics. 158 [17] 174801-1-174801-11. 2023. Open Access
8. Abhishek Raghav, Kousuke Nakano. Toward Chemical Accuracy Using the Jastrow Correlated Antisymmetrized Geminal Power Ansatz. Journal of Chemical Theory and Computation. 19 [8] 2222-2229. 2023.
9. Andrea Tirelli, Kousuke Nakano. Topological Data Analysis for Revealing the Structural Origin of Density Anomalies in Silica Glass. The Journal of Physical Chemistry B. 127 [14] 3302-3311. 2023.
10. Atsushi Togo. First-principles Phonon Calculations with Phonopy and Phono3py. Journal of the Physical Society of Japan. 92 [1] 2023. Open Access

1. 中野 晃佑. 第一原理量子モンテカルロ法計算パッケージjQMCの開発進捗とGPUスーパーコンピュータ上でのベンチマーク結果. 日本物理学会 第81回年次大会. 2026.
2. NAKANO, Kosuke. A GPU-Native Ab Initio Quantum Monte Carlo Software Package: Implementation and Applications. CCP 2026: XXXVII IUPAP Conference on Computational Physics. 2026. 招待講演
3. NAKANO, Kosuke. Development and Applications of Ab Initio Quantum Monte Carlo Methods Using Fugaku. 第5回 R-CCS/RIST共同セミナー: 「富岳」とArm計算機の先進的利用. 2026. 招待講演
4. 中野 晃佑. 第一原理量子モンテカルロ法のソフトウェア開発の応用展開の未来. 物性研究所スパコン共同利用研究会「計算物質科学の今と未来」. 2026.
5. 中野 晃佑. 密度汎関数理論および第一原理量子モンテカルロ法と機械学習力場を組み合わせた高圧水素及び高圧水素化物の研究. 日本物理学会2026年春季大会. 2026.
6. NAKANO, Kosuke. Recent development of Algorithms and Software for Ab initio Quantum Monte Carlo Methods. 2nd International Symposium on Ab-Initio Electron Dynamics Simulation (AIEDS2). 2026. 招待講演
7. NAKANO, Kosuke. Ab Initio Quantum Monte Carlo Studies of High-Pressure Hydrogen and Hydrides with Machine-Learning Potentials. CEMS Topical Meeting on Recent Trends in Superconductivity. 2026. 招待講演
8. NAKANO, Kosuke. jQMC: A new ab-initio Quantum Monte Carlo package leveraging the JAX ecosystem. International Workshop on Massively Parallel Programming for Quantum Chemistry and Physics (MPQCP 2026). 2026. 招待講演

2025

1. NAKANO, Kosuke. Development of Algorithms and Software for Ab Initio Quantum Monte Carlo Applications in Materials Science. Pacifichem 2025. 2025. 招待講演
2. NAKANO, Kosuke. Algorithms and Software for ab initio QMC to Generate Machine-Learning-Ready Force Data. The 26th Asian Workshop on First-Principles Electronic Structure Calculations (ASIAN-26). 2025. 招待講演
3. 中野 晃佑. 第一原理量子モンテカルロ法による高圧水素の高精度な相図計算. 第12回成果報告会／第8回HPCIコンソーシアムシンポジウム. 2025.
4. 中野 晃佑. 第一原理拡散量子モンテカルロ法における節の変分最適化手法の応用. 第12回成果報告会／第8回HPCIコンソーシアムシンポジウム. 2025. 招待講演
5. 中野 晃佑, Michele Casula. JAXを用いて実装された新しい第一原理量子モンテカルロ法の計算パッケージ. 日本物理学会 第80回年次大会 (2025年). 2025.
6. TOGO, Atsushi. Phonon calculations, related properties and materials discovery. The 2025 Fall Meeting of the European Materials Research Society (E-MRS). 2025. 招待講演
7. TOGO, Atsushi. Computational strategies for modeling transport: electron, phonon, and machine learning. ECT25 Conference 21st European Conference on Thermoelectrics. 2025. 招待講演
8. TOGO, Atsushi. Sustaining the software development of phonopy and spglib. Psi-k conference. 2025. 招待講演
9. NAKANO, Kosuke, Giacomo Tenti, Michele Casula. Recent Advances in Quantum Monte Carlo: Unbiased Force Estimation for Machine-Learning Potentials and GPU-Accelerated Implementation. PSI-K CONFERENCE. 2025.
10. NAKANO, Kosuke, Giacomo Tenti, Abhishek Raghav, 有田亮太郎, Michele Casula. Ab Initio Quantum Monte Carlo Studies of High-Pressure Hydrogen and Hydrides with Machine-Learning Potentials. CDRTS 2025 (International Workshop: Challenges in Designing Room Temperature Superconductors). 2025. 招待講演
11. 東後 篤史. 第一原理フォノン計算の応用とコード実装：科学技術計算を用いた研究戦略. サー・マーティン・ウッド賞受賞記念講演＆物理学教室談話会. 2025. 招待講演
12. NAKANO, Kosuke. A New Ab Initio Quantum Monte Carlo Package Implemented with JAX. Open software for neural wavefunctions. 2025. 招待講演
13. 東後 篤史. Phonopyを用いたフォノン計算の基礎と応用について. Winmostar TechDay 2025. 2025. 招待講演
14. NAKANO, Kosuke. Recent developments and Future Perspectives of ab initio Quantum Monte Carlo Methods. Third Workshop on Density Functional Theory: Fundamentals, Developments, and Applications (DFT2025). 2025. 招待講演
15. 中野 晃佑. 非共有結合性の相互作用計算における第一原理拡散量子モンテカルロ法における基底関数不完全性誤差. 日本物理学会 2025年春季大会. 2025.
16. 中野 晃佑. 第一原理量子モンテカルロ法のコード開発と応用展開: 最近の進展と将来の展望について. 日本物理学会 2025年春季大会. 2025. 招待講演
17. TOGO, Atsushi. Supporting Computational Science through spglib and phonopy: Development Insights. International Workshop on Massively Parallel Programming for Quantum Chemistry and Physics (MPQCP 2025). 2025. 招待講演

2024

1. TOGO, Atsushi. On-the-fly training of polynomial machine learning potentials in computing lattice thermal conductivity. 第34回日本MRS年次大会. 2024.
2. TOGO, Atsushi. Software development for computer simulation of phonons and electrons. The 8th Symposium for the Core Research Clusters for Materials Science and Spintronics. 2024. 招待講演
3. TOGO, Atsushi. Software Design for Computing Force Constants in Phonopy and Phono3py from Displacement-Force Datasets. The 25th Asian Workshop on First-Principles Electronic Structure Calculations (ASIAN-25). 2024.
4. 中野 晃佑, Michele Casula, Giacomo Tenti. 第一原理変分量子モンテカルロ法におけるバイアスのない力の計算手法の発見. 日本物理学会 第79回年次大会（2024年）. 2024.
5. 東後 篤史. Eliashberg関数の計算. Superconductivity Summer Seminar 2024 (SSS 2024). 2024.
6. 中野 晃佑, Sandro Sorella. 単参照の節固定近似を超える第一原理拡散量子モンテカルロ法の開発と応用. 日本物理学会 2024年春季大会. 2024.
7. 中野 晃佑, Oto Kohul\'{a}k. TurboGenius: 第一原理量子モンテカルロ法のハイスループット計算のためのPythonパッケージ. 日本物理学会 2024年春季大会. 2024.
8. NAKANO, Kosuke. Towards the Applications of Ab Initio Quantum Monte Carlo in Materials Science. Bridging Quantum Monte Carlo and High-Performance Simulations. 2024. 招待講演

2023

1. 東後 篤史. フォノン、電子格子相互作用、結晶学に関する科学ソフトウェアの開発. Sir Martin Wood Prize Lecture. 2023. 招待講演
2. TOGO, Atsushi. Challenges in automating data generation using computer simulations. 第33回日本MRS年次大会. 2023.
3. 中野 晃佑. 第一原理量子モンテカルロ法と機械学習力場を活用した極限物質の物性解明. 第10回「富岳」を中核とするHPCIシステム利用研究課題 成果報告会. 2023.
4. TOGO, Atsushi, 篠原 航平. Implementation strategy of magnetic space group in spglib. 26TH CONGRESS AND GENERAL ASSEMBLY OF THE INTERNATIONAL UNION OF CRYSTALLOGRAPHY. 2023. 招待講演
5. NAKANO, Kosuke. TurboRVB: past, present and future. Workshop on Quantum Monte Carlo Methods at Work for Describing Novel States of Matter | (smr 3853). 2023. 招待講演
6. NAKANO, Kosuke. Recent progress in high-throughput calculations using TurboRVB. Telluride Science Workshop on Stochastic Electronic Structure Methods. 2023. Open Access

1. 中野 晃佑. 第一原理量子モンテカルロ計算の現状と材料科学分野での応用展望. CERAMICS JAPAN. 59 [11] 771-774. 2024. Open Access