Computational phonon analysis for mixed anion compounds

• Project Area: Synthesis of Mixed Anion Compounds toward Novel Functionalities
• Project/Area Number: 19H04692
• Research Category: Grant-in-Aid for Scientific Research on Innovative Areas (Research in a proposed research area)
• Allocation Type: Single-year Grants
• Review Section: Science and Engineering
• Research Institution: Japan Advanced Institute of Science and Technology
• Principal Investigator: 前園 涼 北陸先端科学技術大学院大学, 先端科学技術研究科, 教授 (40354146)
• Project Period (FY): 2019-04-01 – 2021-03-31
• Project Status: Completed (Fiscal Year 2020)
• Budget Amount: ¥2,080,000 (Direct Cost: ¥1,600,000、Indirect Cost: ¥480,000); Fiscal Year 2020: ¥1,040,000 (Direct Cost: ¥800,000、Indirect Cost: ¥240,000); Fiscal Year 2019: ¥1,040,000 (Direct Cost: ¥800,000、Indirect Cost: ¥240,000)
• Keywords: 第一原理計算 / 技術移転 / 人材育成 / フォノン計算 / 電子状態計算

Outline of Research at the Start

本研究では「フォノン計算解析を領域内に定着させる」という目標に向け、具体的には、「複合アニオン化によるフォノン凝集モードの変化(バンドラインナップ制御に関連する超周期構造の解析)」、「励起状態における格子緩和(複合アニオン化による蛍光体の温度消光特性改善)」に取り組む。共著論文成果を打ち立てる事を通じ、期間終了時には、協働先実験グループの大学院生が「自らの手」で、スパコンを利用したフォノン解析を行えるように技術移転を図る。

Outline of Annual Research Achievements

アニオン置換によるフォノン物性の制御可能性が本領域での研究ハイライトの1つとなる事が、此迄の当領域との協働を通じ明らかになってきている。第一原理フォノン解析は、近年は急速に実用化が進み「現場実験家による利用」も可能となっている。本研究では、フォノン解析による大規模計算を現場実験家に身近なものとして領域内に定着させ、期間終了時には、協働先実験グループの大学院生が「自らの手」で、スパコンを利用したフォノン解析を行えるように技術移転を図る事を目的として研究を進めてきた。計算科学解析による、当該領域の実験グループとの協働原著論文は、採択時点での5報から、研究期間終了時点には受理済18報に至り、数多くのグループとの共同研究が現在も継続している。この間、複数の協働先研究室での実験主務学生がフォノン計算を含めた計算科学解析の実務家として育ち、自らの研究に電子状態計算を活用している。このうちの一部は更に進んで、遺伝的アルゴリズムによる結晶構造探索予測を自ら運用し活用するレベルに至っており、自らのシミュレーション予測に基づいて自ら合成を手がけるような若手人材を育成するという当初の目的が形をなしつつある。技術移転・人材育成という主題のほか、グループ内においては、フォノン解析は、データ駆動型構造探索を構成する一要素技術として十分にハイスループット化されて運用されるに至っている。期間中後半には、こうした基盤を活用し、遺伝的アルゴリズムを駆使した三元系高温超伝導水素化物の新規構造発見に関して4報、粒子群探索アルゴリズムによる高圧水素結晶の新規構造発見について1報の原著論文成果を挙げている。また、構造記述子空間の探索という広い視点からの研究展開に至り、二分木回帰を用いた探索空間中の回帰関係構築手法や、空間中の効率的ベイズ探索、疎な評価関数構造に対する強化学習法を用いた探索などに研究課題を拡げている。

Research Progress Status

令和2年度が最終年度であるため、記入しない。

Strategy for Future Research Activity

令和2年度が最終年度であるため、記入しない。

Research Products

• [Int'l Joint Research] SISSA(国際高等研究大学院大学)(イタリア)
• [Int'l Joint Research] オークリッジ国立研究所/アルゴンヌ国立研究所(米国)
• [Int'l Joint Research] インド工科大学ガンディナガル校/インド工科大学マドラス校(インド)
• [Int'l Joint Research] ケンブリッジ大学キャベンディッシュ研究所(英国)
• [Int'l Joint Research] 浙江大学/吉林大学(中国)
• [Int'l Joint Research] チュラロンコン大学(タイ)
• [Int'l Joint Research] SISSA(国際高等研究大学院大学)(イタリア)
• [Int'l Joint Research] インド工科大学ガンディナガル校/インド工科大学マドラス校(インド)
• [Int'l Joint Research]
• [Journal Article] Diffusion Monte Carlo Study on Relative Stabilities of Boron Nitride Polymorphs (2022)
  • Author(s): Nikaido Yutaka、Ichibha Tom、Hongo Kenta、Reboredo Fernando A.、Kumar K. C. Hari、Mahadevan Priya、Maezono Ryo、Nakano Kousuke
  • Journal Title: The Journal of Physical Chemistry C Volume: 126 Issue: 13 Pages: 6000-6007
  • DOI: 10.1021/acs.jpcc.1c10943
  • Peer Reviewed / Open Access / Int'l Joint Research
• [Journal Article] Anomalies in the bulk and surface electronic properties of SnS: effects of native defects (2022)
  • Author(s): Dahule Rohit、Singh Chetan C.、Hongo Kenta、Maezono Ryo、Panda Emila
  • Journal Title: Journal of Materials Chemistry C Volume: 10 Issue: 14 Pages: 5514-5525
  • DOI: 10.1039/d1tc04738h
  • Peer Reviewed / Open Access / Int'l Joint Research
• [Journal Article] High-Pressure Mg-Sc-H Phase Diagram and Its Superconductivity from First-Principles Calculations (2022)
  • Author(s): Song Peng、Hou Zhufeng、Baptista de Castro Pedro、Nakano Kousuke、Hongo Kenta、Takano Yoshihiko、Maezono Ryo
  • Journal Title: The Journal of Physical Chemistry C Volume: 126 Issue: 5 Pages: 2747-2755
  • DOI: 10.1021/acs.jpcc.1c08743
  • Peer Reviewed / Open Access / Int'l Joint Research
• [Journal Article] Diffusion Monte Carlo evaluation of disiloxane linearisation barrier (2022)
  • Author(s): Hanindriyo Adie Tri、Yadav Amit Kumar Singh、Ichibha Tom、Maezono Ryo、Nakano Kousuke、Hongo Kenta
  • Journal Title: Physical Chemistry Chemical Physics Volume: 24 Issue: 6 Pages: 3761-3769
  • DOI: 10.1039/d1cp01471d
  • Peer Reviewed / Open Access / Int'l Joint Research
• [Journal Article] The Systematic Study on the Stability and Superconductivity of Y‐Mg‐H Compounds under High Pressure (2022)
  • Author(s): Song Peng、Hou Zhufeng、de Castro Pedro Baptista、Nakano Kousuke、Takano Yoshihiko、Maezono Ryo、Hongo Kenta
  • Journal Title: Advanced Theory and Simulations Volume: 5 Issue: 3 Pages: 2100364-2100364
  • DOI: 10.1002/adts.202100364
  • Peer Reviewed / Open Access / Int'l Joint Research
• [Journal Article] Candidate structure for the H2-PRE phase of solid hydrogen (2021)
  • Author(s): Ichibha Tom、Zhang Yunwei、Hongo Kenta、Maezono Ryo、Reboredo Fernando A.
  • Journal Title: Physical Review B Volume: 104 Issue: 21 Pages: 214111-214111
  • DOI: 10.1103/physrevb.104.214111
  • Peer Reviewed / Open Access / Int'l Joint Research
• [Journal Article] High-Tc Superconducting Hydrides Formed by LaH24 and YH24 Cage Structures as Basic Blocks (2021)
  • Author(s): Song Peng、Hou Zhufeng、Castro Pedro Baptista de、Nakano Kousuke、Hongo Kenta、Takano Yoshihiko、Maezono Ryo
  • Journal Title: Chemistry of Materials Volume: 33 Issue: 24 Pages: 9501-9507
  • DOI: 10.1021/acs.chemmater.1c02371
  • Peer Reviewed / Open Access / Int'l Joint Research
• [Journal Article] Site-Selective Eu3+ Luminescence in the Monoclinic Phase of YSiO2N (2021)
  • Author(s): Kitagawa Yuuki、Ueda Jumpei、Fujii Kotaro、Yashima Masatomo、Funahashi Shiro、Nakanishi Takayuki、Takeda Takashi、Hirosaki Naoto、Hongo Kenta、Maezono Ryo、Tanabe Setsuhisa
  • Journal Title: Chemistry of Materials Volume: 33 Issue: 22 Pages: 8873-8885
  • DOI: 10.1021/acs.chemmater.1c03139
  • Peer Reviewed / Open Access / Int'l Joint Research
• [Journal Article] Importance of Van der Waals Interactions in Hydrogen Adsorption on a Silicon-carbide Nanotube Revisited with vdW-DFT and Quantum Monte Carlo (2021)
  • Author(s): Prayogo Genki I.、Shin Hyeondeok、Benali Anouar、Maezono Ryo、Hongo Kenta
  • Journal Title: ACS Omega Volume: 6 Issue: 38 Pages: 24630-24636
  • DOI: 10.1021/acsomega.1c03318
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• [Journal Article] Peculiar Atomic Bond Nature in Platinum Monatomic Chains (2021)
  • Author(s): Zhang Jiaqi、Ishizuka Keisuke、Tomitori Masahiko、Arai Toyoko、Hongo Kenta、Maezono Ryo、Tosatti Erio、Oshima Yoshifumi
  • Journal Title: Nano Letters Volume: online Issue: 9 Pages: 1-7
  • DOI: 10.1021/acs.nanolett.1c00564
  • Peer Reviewed / Int'l Joint Research
• [Journal Article] High-Throughput Evaluation of Discharge Profiles of Nickel Substitution in LiNiO2 by Ab Initio Calculations (2021)
  • Author(s): Yoshio Satoshi、Hongo Kenta、Nakano Kousuke、Maezono Ryo
  • Journal Title: The Journal of Physical Chemistry C Volume: 125 Issue: 27 Pages: 14517-14524
  • DOI: 10.1021/acs.jpcc.0c11589
  • Peer Reviewed / Open Access / Int'l Joint Research
• [Journal Article] Surface Study of Cu2SnS3 Using First‐Principles Density Functional Theory (2021)
  • Author(s): Dahule Rohit、Raghav Abhishek、Hanindriyo Adie Tri、Hongo Kenta、Maezono Ryo、Panda Emila
  • Journal Title: Advanced Theory and Simulations Volume: 4 Issue: 6 Pages: 2000315-2000315
  • DOI: 10.1002/adts.202000315
  • Peer Reviewed / Open Access / Int'l Joint Research
• [Journal Article] A quantum annealing approach to ionic diffusion in solids (2021)
  • Author(s): Utimula Keishu、Ichibha Tom、Prayogo Genki I.、Hongo Kenta、Nakano Kousuke、Maezono Ryo
  • Journal Title: Scientific Reports Volume: 11 Issue: 1
  • DOI: 10.1038/s41598-021-86274-3
  • Peer Reviewed / Open Access / Int'l Joint Research
• [Journal Article] Insights into the Mechanical and Electrical Properties of a Metal?Phosphorene Interface: An Ab Initio Study with a Wide Range of Metals (2021)
  • Author(s): Ghaffar Abdul、Ganeriwala Mohit D.、Hongo Kenta、Maezono Ryo、Mohapatra Nihar R.
  • Journal Title: ACS Omega Volume: 6 Issue: 11 Pages: 7795-7803
  • DOI: 10.1021/acsomega.0c06255
  • Peer Reviewed / Open Access / Int'l Joint Research
• [Journal Article] Atomic forces by quantum Monte Carlo: Application to phonon dispersion calculations (2021)
  • Author(s): Nakano Kousuke、Morresi Tommaso、Casula Michele、Maezono Ryo、Sorella Sandro
  • Journal Title: Physical Review B Volume: 103 Issue: 12
  • DOI: 10.1103/physrevb.103.l121110
  • Peer Reviewed / Open Access / Int'l Joint Research
• [Journal Article] Exploring Heat-Shielding Nanoparticle-Based Materials via First-Principles Calculations and Transfer Learning (2021)
  • Author(s): Yoshida Tomohiro、Maezono Ryo、Hongo Kenta
  • Journal Title: ACS Applied Nano Materials Volume: 4 Issue: 2 Pages: 1932-1939
  • DOI: 10.1021/acsanm.0c03298
  • Peer Reviewed / Open Access / Int'l Joint Research
• [Journal Article] Stochastic Estimations of the Total Number of Classes for a Clustering having Extremely Large Samples to be Included in the Clustering Engine (2021)
  • Author(s): Utimula Keishu、Prayogo Genki I.、Nakano Kousuke、Hongo Kenta、Maezono Ryo
  • Journal Title: Advanced Theory and Simulations Volume: - Issue: 5
  • DOI: 10.1002/adts.202000301
  • Peer Reviewed / Open Access
• [Journal Article] Synthesis, Electronic Structure, and Physical Properties of Layered Oxypnictides Sr2ScCrAsO3 and Ba3Sc2Cr2As2O5 (2021)
  • Author(s): Pavan Kumar Naik Sugali、Iwasa Yuki、Kuramochi Kenta、Ichihara Yoshihisa、Kishio Kohji、Hongo Kenta、Maezono Ryo、Nishio Taichiro、Ogino Hiraku
  • Journal Title: Inorganic Chemistry Volume: 60 Issue: 3 Pages: 1930-1936
  • DOI: 10.1021/acs.inorgchem.0c03404
  • Peer Reviewed / Open Access
• [Journal Article] Intrinsic carbon-doping induced synthesis of oxygen vacancies-mediated TiO2 nanocrystals: Enhanced photocatalytic NO removal performance and mechanism (2021)
  • Author(s): Gu Zhanyong、Cui Zhitao、Wang Zijing、Sinkou Qin Ken、Asakura Yusuke、Hasegawa Takuya、Hongo Kenta、Maezono Ryo、Yin Shu
  • Journal Title: Journal of Catalysis Volume: 393 Pages: 179-189
  • DOI: 10.1016/j.jcat.2020.11.025
  • Peer Reviewed / Open Access / Int'l Joint Research
• [Journal Article] Carbon vacancies and hydroxyls in graphitic carbon nitride: Promoted photocatalytic NO removal activity and mechanism (2020)
  • Author(s): Gu Zhanyong、Cui Zhitao、Wang Zijing、Qin Ken Sinkou、Asakura Yusuke、Hasegawa Takuya、Tsukuda Satoshi、Hongo Kenta、Maezono Ryo、Yin Shu
  • Journal Title: Applied Catalysis B: Environmental Volume: 279 Pages: 119376-119376
  • DOI: 10.1016/j.apcatb.2020.119376
  • Peer Reviewed / Open Access / Int'l Joint Research
• [Journal Article] Octahedral morphology of NiO with (111) facet synthesized from the transformation of NiOHCl for the NOx detection and degradation: experiment and DFT calculation (2020)
  • Author(s): Hermawan Angga、Hanindriyo Adie Tri、Ramadhan Erland Rachmad、Asakura Yusuke、Hasegawa Takuya、Hongo Kenta、Inada Miki、Maezono Ryo、Yin Shu
  • Journal Title: Inorganic Chemistry Frontiers Volume: 7 Issue: 18 Pages: 3431-3442
  • DOI: 10.1039/d0qi00682c
  • Peer Reviewed / Open Access / Int'l Joint Research
• [Journal Article] Ab Initio Evaluation of Complexation Energies for Cyclodextrin-Drug Inclusion Complexes (2020)
  • Author(s): Oqmhula Kenji、Hongo Kenta、Maezono Ryo、Ichibha Tom
  • Journal Title: ACS Omega Volume: 5 Issue: 31 Pages: 19371-19376
  • DOI: 10.1021/acsomega.0c01059
  • Peer Reviewed / Open Access
• [Journal Article] Intrinsic electronic defect states of anatase using density functional theory (2020)
  • Author(s): Raghav Abhishek、Tri Hanindriyo Adie、Utimula Keishu、Abbasnejad Mohaddeseh、Maezono Ryo、Panda Emila
  • Journal Title: Computational Materials Science Volume: 184 Pages: 109925-109925
  • DOI: 10.1016/j.commatsci.2020.109925
  • Peer Reviewed / Open Access / Int'l Joint Research
• [Journal Article] New layered perovskite family built from [CeTa2O7]- layers: coloring mechanism from unique multi-transitions (2020)
  • Author(s): Hasegawa Takuya、Shigee Atsushi、Nishiwaki Yoshinori、Nagasako Makoto、Hanindriyo Adie Tri、Hongo Kenta、Maezono Ryo、Ueda Tadaharu、Yin Shu
  • Journal Title: Chemical Communications Volume: 56 Issue: 61 Pages: 8591-8594
  • DOI: 10.1039/d0cc03466e
  • Peer Reviewed / Open Access
• [Journal Article] Synergy of Binary Substitutions for Improving the Cycle Performance in LiNiO2 Revealed by Ab Initio Materials Informatics (2020)
  • Author(s): Yoshida Tomohiro、Maezono Ryo、Hongo Kenta
  • Journal Title: ACS Omega Volume: 5 Issue: 22 Pages: 13403-13408
  • DOI: 10.1021/acsomega.0c01649
  • Peer Reviewed / Open Access
• [Journal Article] Machine‐Learning Clustering Technique Applied to Powder X‐Ray Diffraction Patterns to Distinguish Compositions of ThMn12‐Type Alloys (2020)
  • Author(s): Utimula Keishu、Hunkao Rutchapon、Yano Masao、Kimoto Hiroyuki、Hongo Kenta、Kawaguchi Shogo、Suwanna Sujin、Maezono Ryo
  • Journal Title: Advanced Theory and Simulations Volume: 3 Issue: 7 Pages: 2000039-2000039
  • DOI: 10.1002/adts.202000039
  • Peer Reviewed / Open Access / Int'l Joint Research
• [Journal Article] Boron phosphide as a p-type transparent conductor: Optical absorption and transport through electron-phonon coupling (2020)
  • Author(s): Ha Viet-Anh、Karasulu Bora、Maezono Ryo、Brunin Guillaume、Varley Joel Basile、Rignanese Gian-Marco、Monserrat Bartomeu、Hautier Geoffroy
  • Journal Title: Physical Review Materials Volume: 4 Issue: 6
  • DOI: 10.1103/physrevmaterials.4.065401
  • Peer Reviewed / Open Access / Int'l Joint Research
• [Journal Article] Ab initio thermodynamic properties of certain compounds in Nd-Fe-B system (2020)
  • Author(s): A.T. Hanindriyo、 S. Sridar、 K.C. Hari Kumar、 K. Hongo、 R. Maezono
  • Journal Title: Comp. Mater. Sci. Volume: 180 Pages: 109696-109696
  • DOI: 10.1016/j.commatsci.2020.109696
  • Peer Reviewed / Open Access / Int'l Joint Research
• [Journal Article] Electrochemical Properties and Crystal Structure of Li+/H+ Cation-exchanged LiNiO2 (2020)
  • Author(s): T. Toma、 R. Maezono、 K. Hongo
  • Journal Title: ACS Appl. Energy Mater. Volume: - Issue: 4 Pages: 4078-4087
  • DOI: 10.1021/acsaem.0c00602
  • Peer Reviewed / Open Access
• [Journal Article] Speeding up the ab initio diffusion Monte Carlo by a smart lattice regularization (2020)
  • Author(s): K. Nakano、 R. Maezono、 S. Sorella
  • Journal Title: Phys. Rev. B Volume: 101 Issue: 15
  • DOI: 10.1103/physrevb.101.155106
  • Peer Reviewed / Open Access / Int'l Joint Research
• [Journal Article] Two-Dimensional Perovskite Oxynitride K2LaTa2O6N with an H+/K+ Exchangeability in Aqueous Solution to Form Stable Photocatalyst for Visible-Light H2 Evolution (2020)
  • Author(s): Takayoshi Oshima, Tom Ichibha,Kenji Oqmhula, Keisuke Hibino, Hiroto Mogi, Shunsuke Yamashita, Kotaro Fujii, Yugo Miseki, Kenta Hongo, Daling Lu,Ryo Maezono, Kazuhiro Sayama, Masatomo Yashima, Koji Kimoto,Hideki Kato, Masato Kakihana, Hiroshi Kageyama, Kazuhiko Maeda
  • Journal Title: Angewandte Chemie International Edition Volume: - Issue: 24 Pages: 9736-9743
  • DOI: 10.1002/anie.202002534
  • Peer Reviewed / Open Access
• [Journal Article] Light Absorption Properties and Electronic Band Structures of Lead‐Vanadium Oxyhalide Apatites Pb5(VO4)3X (X=F, Cl, Br, I) (2020)
  • Author(s): Masashi Nakamura, Kenji Oqmhula, Keishu Utimula, Miharu Eguchi, Kengo Oka, Kenta Hongo, Ryo Maezono, Kazuhiko Maeda*
  • Journal Title: Chem Asian J. Volume: 15 Issue: 4 Pages: 540-545
  • DOI: 10.1002/asia.201901692
  • Peer Reviewed / Open Access / Int'l Joint Research
• [Journal Article] Inconsistencies in ab initio evaluations of non-additive contributions of DNA stacking energies<t.gif> (2020)
  • Author(s): Ken Sinkou Qin, Tom Ichibha, *Kenta Hongo, and Ryo Maezono
  • Journal Title: Chemical Physics Volume: 529 Pages: 110554-110554
  • DOI: 10.1016/j.chemphys.2019.110554
  • Peer Reviewed / Open Access / Int'l Joint Research
• [Journal Article] 3D structured laser engraves decorated with gold nanoparticle SERS chips for paraquat herbicide detection in environments (2020)
  • Author(s): Botta Raju、Eiamchai Pitak、Horprathum Mati、Limwichean Saksorn、Chananonnawathorn Chanunthorn、Patthanasettakul Viyapol、Maezono Ryo、Jomphoak Apichai、Nuntawong Noppadon
  • Journal Title: Sensors and Actuators B: Chemical Volume: 304 Pages: 127327-127327
  • DOI: 10.1016/j.snb.2019.127327
  • Peer Reviewed / Open Access / Int'l Joint Research
• [Journal Article] Chemical and structural stability of superconducting In5Bi3 driven by spin-orbit coupling (2019)
  • Author(s): Chen Siyu、Maezono Ryo、Chen Jiasheng、Grosche F Malte、Pickard Chris J、Monserrat Bartomeu
  • Journal Title: Journal of Physics: Materials Volume: 3 Issue: 1 Pages: 015007-015007
  • DOI: 10.1088/2515-7639/ab4c2b
  • Peer Reviewed / Open Access / Int'l Joint Research
• [Journal Article] A DFT+U study of H2O adsorption and dissociation on stoichiometric and nonstoichiometric CuO(111) surfaces (2019)
  • Author(s): Ahmad Faozan、Agusta Mohammad Kemal、Maezono Ryo、Dipojono Hermawan Kresno
  • Journal Title: Journal of Physics: Condensed Matter Volume: 32 Issue: 4 Pages: 045001-045001
  • DOI: 10.1088/1361-648x/ab4b34
  • Peer Reviewed / Open Access / Int'l Joint Research
• [Journal Article] Ti interstitial flows giving rutile TiO 2 reoxidation process enhancement in (001) surface (2019)
  • Author(s): Tom Ichibha, Anouar Benali, Kenta Hongo, Ryo Maezono
  • Journal Title: Physical Review Materials Volume: 3 Issue: 12 Pages: 125801-125801
  • DOI: 10.1103/physrevmaterials.3.125801
  • Peer Reviewed / Open Access / Int'l Joint Research
• [Journal Article] Method for the Calculation of the Hamaker Constants of Organic Materials by the Lifshitz Macroscopic Approach with Density Functional Theory (2019)
  • Author(s): Takagishi Hideyuki、Masuda Takashi、Shimoda Tatsuya、Maezono Ryo、Hongo Kenta
  • Journal Title: The Journal of Physical Chemistry A Volume: 123 Issue: 40 Pages: 8726-8733
  • DOI: 10.1021/acs.jpca.9b06433
  • Peer Reviewed / Open Access / Int'l Joint Research
• [Journal Article] Ab initio search of polymer crystals with high thermal conductivity (2019)
  • Author(s): *Keishu Utimula, Tom Ichibha, Ryo Maezono, *Kenta Hongo
  • Journal Title: Chem. Mater. Volume: 31 Issue: 13 Pages: 4649-4656
  • DOI: 10.1021/acs.chemmater.9b00020
  • Peer Reviewed / Open Access / Int'l Joint Research
• [Journal Article] All-Electron Quantum Monte Carlo with Jastrow Single Determinant Ansatz: Application to the Sodium Dimer (2019)
  • Author(s): *Kousuke Nakano, Ryo Maezono, *Sandro Sorella
  • Journal Title: J. Chem. Theory Comput. Volume: 15 Issue: 7 Pages: 4044-4055
  • DOI: 10.1021/acs.jctc.9b00295
  • Peer Reviewed / Open Access / Int'l Joint Research
• [Journal Article] Synthesis, optical properties, and band structures of a series of layered mixed-anion compounds (2019)
  • Author(s): Y. Iwasa, H. Ogino, D. Song, V. C. Agulto, K. Yamanoi, T. Shimizu, J. Ueda, K. Hongo, R. Maezono, S. Tanabe, N. Sarukura
  • Journal Title: J. Mater. Sci.: Mater. Electron. Volume: 30 Issue: 18 Pages: 16827-16832
  • DOI: 10.1007/s10854-019-01380-3
  • Peer Reviewed / Open Access / Int'l Joint Research
• [Journal Article] First-Principles Study of Structural Transition in LiNiO2 and High Throughput Screening for Long Life Battery (2019)
  • Author(s): *Tomohiro Yoshida, Kenta Hongo, Ryo Maezono
  • Journal Title: J. Phys. Chem. Volume: 123 Issue: 23 Pages: 14126-14126
  • DOI: 10.1021/acs.jpcc.8b12556
  • Peer Reviewed / Open Access
• [Journal Article] Density functional study of methyl butanoate adsorption and its C-O bonds cleavage on MoS2-based catalyst with various loads of Ni promoters (2019)
  • Author(s): Wahyu Aji Eko Prabowo, Subagjo, Nugraha, Mohammad Kemal Agusta, Adhitya Gandaryus Saputro, Supriadi Rustad, Ryo Maezono, Wilson Agerico Dino and Hermawan Kresno Dipojono
  • Journal Title: Journal of Physics: Condensed Matter Volume: 31 Issue: 36 Pages: 365001-365001
  • DOI: 10.1088/1361-648x/ab2400
  • Peer Reviewed / Int'l Joint Research
• [Journal Article] Synthesis of Ba1-xSrxYSi2O5N and discussion based on structure analysis and DFT calculation (2019)
  • Author(s): Yasunaga Takuya, Kobayashi Makoto, Hongo Kenta, Fujii Kotaro, Yamamoto Shunsuke, Maezono Ryo, Yashima Masatomo, Mitsuishi Masaya, Kato Hideki, Kakihana Masato
  • Journal Title: Journal of Solid State Chemistry Volume: 276 Pages: 266-271
  • DOI: 10.1016/j.jssc.2019.05.012
  • NAID: 120006732062
  • Peer Reviewed / Open Access
• [Journal Article] First-principles anharmonic vibrational study of the structure of calcium silicate perovskite under lower mantle conditions (2019)
  • Author(s): Prentice Joseph C. A.、Maezono Ryo、Needs R. J.
  • Journal Title: Physical Review B Volume: 99 Issue: 6 Pages: 64101-64101
  • DOI: 10.1103/physrevb.99.064101
  • Peer Reviewed / Open Access / Int'l Joint Research
• [Journal Article] A new ab initio modeling scheme for the ion self-diffusion coefficient applied to the ε-Cu3Sn phase of the Cu-Sn alloy (2019)
  • Author(s): Ichibha Tom、Prayogo Genki、Hongo Kenta、Maezono Ryo
  • Journal Title: Physical Chemistry Chemical Physics Volume: 21 Issue: 9 Pages: 5158-5164
  • DOI: 10.1039/c8cp06271d
  • NAID: 130008155471
  • Peer Reviewed / Open Access
• [Journal Article] Crystal structure analysis and evidence of mixed anion coordination at the Ce3+ site in Y3Al2(Al,Si)3(O,N)12 oxynitride garnet phosphor (2019)
  • Author(s): Asami Kazuki、Shiraiwa Masahiro、Ueda Jumpei、Fujii Kotaro、Hongo Kenta、Maezono Ryo、Brik Mikhail G.、Yashima Masatomo、Tanabe Setsuhisa
  • Journal Title: Journal of Materials Chemistry C Volume: 7 Issue: 5 Pages: 1330-1336
  • DOI: 10.1039/c8tc04980g
  • Peer Reviewed / Open Access / Int'l Joint Research
• [Presentation] Auto-encoder technique to identify relevant peaks in spectroscopy (2022)
  • Author(s): R. Maezono
  • Organizer: ACS Spring Meeting 2022,online
  • Int'l Joint Research
• [Presentation] Ab initio binding energy evaluation of cyclodextrin-drug inclusion complexes (2022)
  • Author(s): K. Oqmhula, K. Hongo, R. Maezono, T. Ichibha
  • Organizer: ACS Spring Meeting 2022,online
  • Int'l Joint Research
• [Presentation] Importance of Van der Waals interactions in hydrogen adsorption on a silicon-carbide nanotube revisited with vdW-DFT and quantum Monte Carlo (2022)
  • Author(s): G. I. Prayogo, H. Shin, A. Benali, R. Maezono, K. Hongo
  • Organizer: ACS Spring Meeting 2022,online
  • Int'l Joint Research
• [Presentation] Benchmark calculations for binding energies of the “G2 set” of molecules using TurboRVB quantum Monte Carlo package (2022)
  • Author(s): A. Raghav, R. Maezono, K. Hongo, S. Sorella, K. Nakano
  • Organizer: ACS Spring Meeting 2022,online
  • Int'l Joint Research
• [Presentation] 量子アニーリングを用いた固体中イオン拡散の取り扱い (2022)
  • Author(s): 前園涼
  • Organizer: 2022年第69回応用物理学会春季学術講演会
• [Presentation] The systematic study on the stability and superconductivity of Y-Mg-H compounds under high pressure (2022)
  • Author(s): H. Sou, K. Nakano, R. Maezono, K. Hongo
  • Organizer: 2022年第69回応用物理学会春季学術講演会
• [Presentation] Ab initio binding energy calculations for molecules in the G2 set: Towards chemical accuracy by the Jastrow correlated Antisymmetrized Geminal Power (JAGP) (2022)
  • Author(s): A. Raghav, R. Maezono, K. Hongo, S. Sorella, K. Nakano
  • Organizer: 2022年第69回応用物理学会春季学術講演会
• [Presentation] Application of canonical augmentation to the atomic substitution problem (2022)
  • Author(s): G. I. Prayogo, A. Tirelli, K. Utimula, K. Hongo, R. Maezono, K. Nakano
  • Organizer: 2022年第69回応用物理学会春季学術講演会
• [Presentation] シクロデキストリン-薬剤包接体の第一原理精密結合エネルギー評価 (2022)
  • Author(s): 奥村健司, 本郷研太, 前園涼, 市場友宏
  • Organizer: 2022年第69回応用物理学会春季学術講演会
• [Presentation] β-シクロデキストリン-薬剤包接系の第一原理結合エネルギー評価 (2022)
  • Author(s): 奥村健司, 本郷研太, 前園涼, 市場友宏
  • Organizer: 日本物理学会 第77回年次大会(2022年）
• [Presentation] Application of canonical augmentation to disordered crystal structure generation (2022)
  • Author(s): G. I. Prayogo, A. Tirelli, K. Utimula, K. Hongo, R. Maezono, K. Nakano
  • Organizer: 日本物理学会 第77回年次大会(2022年）
• [Presentation] クラスレート型カゴ状構造を持つ三元水素化物高温超伝導体 (2022)
  • Author(s): 宋鵬, 中野晃佑, 本郷研太, 前園涼
  • Organizer: 日本物理学会 第77回年次大会(2022年）
• [Presentation] Benchmark binding energy calculations for molecules in the G2 set: Towards chemical accuracy by the Jastrow correlated Antisymmetrized Geminal Po (JAGP) (2022)
  • Author(s): A. Raghav, R. Maezono, K. Hongo, S. Sorella, K. Nakano
  • Organizer: 日本物理学会 第77回年次大会(2022年）
• [Presentation] Quantum annealing applied to ionic diffusion in solids (2022)
  • Author(s): R. Maezono
  • Organizer: APS March Meeting 2022,online
  • Int'l Joint Research
• [Presentation] Space warp coordinate transformation for efficient ionic force calculations in quantum Monte Carlo (2022)
  • Author(s): K. Nakano
  • Organizer: APS March Meeting 2022,online
  • Int'l Joint Research
• [Presentation] First principles binding energy evaluation of host-guest inclusion comple (2022)
  • Author(s): K. Oqmhula, K. Hongo, R. Maezono, T. Ichibha
  • Organizer: APS March Meeting 2022,online
  • Int'l Joint Research
• [Presentation] Quantum Monte Carlo study on Van der Waals interactions in hydrogen adsorption on a silicon-carbide nanotube (2022)
  • Author(s): G. I. Prayogo, H. Shin, A. Benali, R. Maezono, K. Hongo
  • Organizer: APS March Meeting 2022,online
  • Int'l Joint Research
• [Presentation] Benchmark all-electron ab initio quantum Monte Carlo calculations with Antisymmetrized Geminal Power (AGP) and Pfaffian Ansatz for G2-set molecules using TurboRVB package (2022)
  • Author(s): A. Raghav, R. Maezono, K. Hongo, S. Sorella, K. Nakano
  • Organizer: APS March Meeting 2022,online
  • Int'l Joint Research
• [Presentation] Diffusion Monte Carlo Study on Relative Stabilities of Boron Nitride Polymorphs (2022)
  • Author(s): Y. Nikaidou, T. Ichiba, K. Hongo, F. A Reboredo, R. Maezono, K. Nakano
  • Organizer: APS March Meeting 2022,online
  • Int'l Joint Research
• [Presentation] 組合せ論アルゴリズムによる固溶体構造モデル生成ツール「SHRY」 (2022)
  • Author(s): 前園涼
  • Organizer: 公益社団法人日本セラミックス協会 2022年年会、オンライン
• [Presentation] Machine learning technique applied to X-ray diffraction patterns (2021)
  • Author(s): R. Maezono
  • Organizer: PACIFICHEM 2021, online
  • Int'l Joint Research / Invited
• [Presentation] マテリアルズ・インフォマティクスの基礎とニューラルネットワーク・量子アニーリングの活用技術 (2021)
  • Author(s): 前園涼
  • Organizer: 日本テクノセンター オンラインセミナー
  • Invited
• [Presentation] Recognizing relevant peaks in spectroscopy; an application of auto-encoder (2021)
  • Author(s): R. Maezono
  • Organizer: Japan-Taiwan joint workshop on materials science,(Online)
  • Int'l Joint Research / Invited
• [Presentation] 適用例から学ぶマテリアルズ・インフォマティクス研究のおさえどころ (2021)
  • Author(s): 前園涼
  • Organizer: 情報機構4月開催セミナー
  • Invited
• [Presentation] Kohn-Sham equation (2021)
  • Author(s): R. Maezono
  • Organizer: 6th African School on Electronic Structure Methods and Applications (ASESMA-2021), Online
  • Int'l Joint Research / Invited
• [Presentation] 第一原理計算を用いて物性量を推定する仕組み (2021)
  • Author(s): 前園涼
  • Organizer: 公益社団法人日本セラミックス協会2021年年会・基礎セミナー、オンライン
  • Invited
• [Presentation] マテリアルズ・インフォマティクスの事例 (2021)
  • Author(s): 前園涼
  • Organizer: 科研費新学術領域「複合アニオン化合物の創製と新機能」Webセミナー
  • Invited
• [Presentation] やってみて理解したシミュレーション協働教育 (2021)
  • Author(s): 前園涼
  • Organizer: 第34期CAMMフォーラム本例会(社団法人 企業研究会)
  • Invited
• [Presentation] 材料系シミュレーションにおける自作クラスタの活用 (2020)
  • Author(s): 前園涼
  • Organizer: オープンCAE・FrontISTR合同シンポジウム2020 、オンライン
  • Invited
• [Presentation] Materials Informatics for high-thermal conductivity in polymers (2020)
  • Author(s): R. Maezono
  • Organizer: The 7th International Symposium for Green-Innovation Polymers (GRIP2020)
  • Int'l Joint Research / Invited
• [Presentation] 第一原理量子モンテカルロ法を用いた量子多体系の研究 (2020)
  • Author(s): 前園涼
  • Organizer: 東京大学物性研究所短期研究会「量子多体計算と第一原理計算の新展開」
  • Invited
• [Presentation] ニューラルネットワークを利用したX線回折データの特徴量マッピング (2020)
  • Author(s): 内村慶舟
  • Organizer: 日本物理学会第75回年次大会2020
• [Presentation] シクロデキストリンドッキング系の第一原理結合エネルギー算定 (2020)
  • Author(s): 奥村健司
  • Organizer: 日本物理学会第75回年次大会2020
• [Presentation] A new ab initio modeling scheme for the ion self-diffusion coefficient applied to the e-Cu3Sn phase of the Cu-Sn alloy (2020)
  • Author(s): Genki Imam Prayogo
  • Organizer: 日本物理学会第75回年次大会2020
• [Presentation] 第一原理量子モンテカルロ法の最近の進展 I：TurboRVBにおける全電子DFT計算 (2020)
  • Author(s): 前園涼
  • Organizer: 日本物理学会第75回年次大会2020
• [Presentation] 第一原理量子モンテカルロ法の最近の進展 II：TurboRVBにおける全電子DMC計算 (2020)
  • Author(s): 中野晃佑
  • Organizer: 日本物理学会第75回年次大会2020
• [Presentation] First principles calculations of superconducting transition temperature of ThCr2Si2-type structure (2020)
  • Author(s): Gewinner Senderanto Sinaga
  • Organizer: 日本物理学会第75回年次大会2020
• [Presentation] シクロデキストリンドッキング系の第一原理結合エネルギー算定 (2020)
  • Author(s): 奥村健司
  • Organizer: 第67回応用物理学会春季学術講演会
• [Presentation] 量子アニーリングを用いた固体中イオン拡散の取扱い (2020)
  • Author(s): 前園涼
  • Organizer: 第67回応用物理学会春季学術講演会
• [Presentation] 自己符号化器による未知試料のXRD生成 (2020)
  • Author(s): 内村慶舟
  • Organizer: 第67回応用物理学会春季学術講演会
• [Presentation] Progress in establishing QMC-CALPHAD framework (2020)
  • Author(s): Adie Tri Hanindoriyo
  • Organizer: 第67回応用物理学会春季学術講演会
• [Presentation] Ground state determination of LiVX2 system using Diffusion Monte Carlo (2020)
  • Author(s): Genki Imam Prayogo
  • Organizer: 第67回応用物理学会春季学術講演会
• [Presentation] First principles calculations of superconducting transition temperature of ThCr2Si2-type structure (2020)
  • Author(s): Gewinner Senderanto Sinaga
  • Organizer: 第67回応用物理学会春季学術講演会
• [Presentation] 第一原理計算を用いて物性量を推定する仕組み (2020)
  • Author(s): 前園涼
  • Organizer: 公益社団法人日本セラミックス協会2020年年会・基礎セミナー
  • Invited
• [Presentation] Characteristic space of XRD patterns in machine-learning (2020)
  • Author(s): Keishu Uchimura
  • Organizer: APS March Meeting 2020
  • Int'l Joint Research
• [Presentation] Ab initio evaluation of complexation energies for cyclodextrin-drug inclusion complexes (2020)
  • Author(s): Kenji Oqmhula
  • Organizer: APS March Meeting 2020
  • Int'l Joint Research
• [Presentation] Quantum annealing applied to ionic diffusion analysis (2020)
  • Author(s): Ryo Maezono
  • Organizer: APS March Meeting 2020
  • Int'l Joint Research
• [Presentation] Recent progress in the first-principles quantum Monte Carlo: New algorithms in the all-electron calculations (2020)
  • Author(s): Kosuke Nakano
  • Organizer: APS March Meeting 2020
  • Int'l Joint Research
• [Presentation] Ab initio Quantum Monte Carlo method; Role in Materials Genome (2020)
  • Author(s): R. Maezono
  • Organizer: Asian Consortium on Computational Materials Science - International Conference on Materials Genome (ACCMS-ICMG)
  • Int'l Joint Research / Invited
• [Presentation] Computational Approach to Material Design and Materials Informatics (2019)
  • Author(s): R. Maezono
  • Organizer: African Materials Research Society meeting
  • Int'l Joint Research / Invited
• [Presentation] Machine learning clustering technique applied to X-ray diffraction patterns to distinguish alloy substitutions (2019)
  • Author(s): R. Maezono
  • Organizer: European Advanced Materials Congress, International Association of Advanced Materials (IAAM)
  • Int'l Joint Research / Invited
• [Presentation] Machine learning clustering technique applied to X-ray diffraction patterns to distinguish alloy substitutions (2019)
  • Author(s): R. Maezono
  • Organizer: XXI IUPAP Conference on Computational Physics (CCP2019)
  • Int'l Joint Research / Invited
• [Presentation] Machine learning clustering technique applied to X-ray diffraction patterns to distinguish alloy substitutions (2019)
  • Author(s): R. Maezono
  • Organizer: 23rd International Annual Symposium on Computational Science and Engineering (ANSCSE23)
  • Int'l Joint Research
• [Book] 複合アニオン化合物の科学 第5章 複合アニオン化合物の理論計算 (2021)
  • Author(s): 陰山洋、荻野拓、長谷川哲也編/前園涼・本郷研太・桑原彰秀・越智正之
  • Total Pages: 264
  • Publisher: 丸善出版
  • ISBN: 9784621306109
• [Book] マテリアルズ・インフォマティクス開発事例最前線 第3編第4節 界面局所構造モデリングに基づく第一原理濡れ性解析 (2021)
  • Author(s): 伊藤聡 監修/本郷研太・室野隆博・前園涼
  • Total Pages: 284
  • Publisher: NTS出版
  • ISBN: 9784860437084
• [Book] 動かして理解する 第一原理電子状態計算 (2020)
  • Author(s): 前園涼、市場友宏
  • Total Pages: 208
  • Publisher: 森北出版
  • ISBN: 9784627170315
• [Book] スペック理解から読み解く第一原理電子状態計算の実務理解 (2020)
  • Author(s): 前園涼、市場友宏
  • Total Pages: 220
  • Publisher: 森北出版
• [Remarks] 北陸先端科学技術大学院大学先端科学技術研究科 前園研究室ホームページ
  • URL: http://www.jaist.ac.jp/is/labs/maezono-lab/homepage2019/index.html
• [Remarks] 北陸先端科学技術大学院大学先端科学技術研究科前園研究室ホームページ
  • URL: http://www.jaist.ac.jp/is/labs/maezono-lab/homepage2019/index.html
• [Funded Workshop] 3rd LOBSTER School/Explicit Chemical-Bonding Analysis of Materials from High-performance First-Principles Simulations (2019)