| 10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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| 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 Open Access | |
| 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 | |
| Alex M. P. Sena, Tsuyoshi Miyazaki, David R. Bowler. Linear Scaling Constrained Density Functional Theory in CONQUEST. Journal of Chemical Theory and Computation. 7 [4] (2011) 884-889 10.1021/ct100601n | |
| Roberto Scipioni, Mauro Boero, Gary J. Richards, Jonathan P. Hill, Takahisa Ohno, Toshiyuki Mori, Katsuhiko Ariga. Tautomerism in Reduced Pyrazinacenes. Journal of Chemical Theory and Computation. 6 [2] (2010) 517-525 10.1021/ct9006585 | |
| Antonio S. Torralba, David R. Bowler, Tsuyoshi Miyazaki, Michael J. Gillan. Non-self-consistent Density-Functional Theory Exchange-Correlation Forces for GGA Functionals. Journal of Chemical Theory and Computation. 5 [6] (2009) 1499-1505 10.1021/ct8005425 | |
