| 13件の論文が見つかりました。論文は出版年月日順に表示しています。（ヘルプ） | |
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| 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] (2025) 9335-9346 10.1021/acs.jctc.5c00715 Open Access | |
| 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] (2025) 4426-4434 10.1021/acs.jctc.4c01631 Open Access | |
| Kousuke Nakano, Sandro Sorella, Dario Alfè, Andrea Zen. 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] (2024) 4591-4604 10.1021/acs.jctc.4c00139 Open Access | |
| Kei Terayama, Yamato Osaki, Takehiro Fujita, Ryo Tamura, Masanobu Naito, Koji Tsuda, Toru Matsui, Masato Sumita. Koopmans’ Theorem-Compliant Long-Range Corrected (KTLC) Density Functional Mediated by Black-Box Optimization and Data-Driven Prediction for Organic Molecules. Journal of Chemical Theory and Computation. 19 [19] (2023) 6770-6781 10.1021/acs.jctc.3c00764 | |
| Abhishek Raghav, Ryo Maezono, Kenta Hongo, Sandro Sorella, Kousuke Nakano. Toward Chemical Accuracy Using the Jastrow Correlated Antisymmetrized Geminal Power Ansatz. Journal of Chemical Theory and Computation. 19 [8] (2023) 2222-2229 10.1021/acs.jctc.2c01141 Open Access | |
| Ayako Nakata, Yasunori Futamura, Tetsuya Sakurai, David R Bowler, Tsuyoshi Miyazaki. Efficient Calculation of Electronic Structure Using O(N) Density Functional Theory. Journal of Chemical Theory and Computation. 13 [9] (2017) 4146-4153 10.1021/acs.jctc.7b00385 | |
| Peter Scherpelz, Marco Govoni, Ikutaro Hamada, Giulia Galli. Implementation and Validation of Fully Relativistic GW Calculations: Spin–Orbit Coupling in Molecules, Nanocrystals, and Solids. Journal of Chemical Theory and Computation. 12 [8] (2016) 3523-3544 10.1021/acs.jctc.6b00114 | |
| Michiaki Arita, David R. Bowler, Tsuyoshi Miyazaki. Stable and Efficient Linear Scaling First-Principles Molecular Dynamics for 10000+ Atoms. Journal of Chemical Theory and Computation. 10 [12] (2014) 5419-5425 10.1021/ct500847y | |
| Ayako Nakata, David R. Bowler, Tsuyoshi Miyazaki. Efficient Calculations with Multisite Local Orbitals in a Large-Scale DFT Code CONQUEST. Journal of Chemical Theory and Computation. 10 [11] (2014) 4813-4822 10.1021/ct5004934 | |
| Yoshimichi Andoh, Noriyuki Yoshii, Kazushi Fujimoto, Keisuke Mizutani, Hidekazu Kojima, Atsushi Yamada, Susumu Okazaki, Kazutomo Kawaguchi, Hidemi Nagao, Kensuke Iwahashi, Fumiyasu Mizutani, Kazuo Minami, Shin-ichi Ichikawa, Hidemi Komatsu, Shigeru Ishizuki, Yasuhiro Takeda, Masao Fukushima. MODYLAS: A Highly Parallelized General-Purpose Molecular Dynamics Simulation Program for Large-Scale Systems with Long-Range Forces Calculated by Fast Multipole Method (FMM) and Highly Scalable Fine-Grained New Parallel Processing Algorithms. Journal of Chemical Theory and Computation. 9 [7] (2013) 3201-3209 10.1021/ct400203a | |
