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    職  稱: 副教授 系所成員: [ 專任教師 ]
    姓  名: 蔡政達
    Jeng-Da Chai
    學  歷: 2005年美國馬里蘭大學博士
    NTU AH: http://ah.ntu.edu.tw/web/Teacher!one.action?tid=2518
    個人網址: http://web.phys.ntu.edu.tw/jdchai/
    房  號: 534
    電  話: (02)3366-5586
    E-Mail(1): E-Mail(2):
    國立臺灣大學物理學系 副教授 (2013.8-迄今)

    國家理論科學研究中心(北區)物理組 中心科學家 (2014.1-2014.12)

    國立臺灣大學物理學系 助理教授 (2009.8-2013.7)

    美國加州大學柏克萊分校及勞倫斯柏克萊國家實驗室 博士後研究員 (2006.1-2009.6)

    國際知名計算軟體共同發展者:
    Developer, Q-Chem Inc. (2008-迄今)

    國際期刊編輯委員:
    Editorial Board, SciFed Journal of Laser and Optics (2017.5-迄今)
    Editorial Board, SciFed Journal of Polymerscience (2017.5-迄今)
    Editorial Board, London Journals Press (2016.9-迄今)
    Editorial Board, International Journal of Advanced Research in Physical Science (2016.8-迄今)
    Editorial Board, The Open Access Journal of Science and Technology (2016.3-迄今)
    Editorial Board, Mediterranean Journal of Physics (2016.1-迄今)
    Editorial Board, International Journal of Research in Advanced Engineering and Technology (2015.10-迄今)
    Editorial Board, Journal of Lasers, Optics & Photonics (2015.9-迄今)
    Editorial Board, AASCIT Physics (2014.12-迄今)
    Editorial Board, AASCIT Chemistry (2014.12-迄今)
    Editorial Board, AASCIT Communications (2014.12-迄今)
    Editorial Board, American Journal of Engineering and Applied Sciences (2014.12-迄今)
    Editorial Board, Progress in Chemical Engineering (2013.7-迄今)
    Editorial Board, Journal of Theoretical Chemistry (2013.1-迄今)
    Editorial Board, Dataset Papers in Science (2012.4-迄今)
    Editorial Board, Open Journal of Physical Chemistry (2011.3-迄今)
    Lead Guest Editor, for a Special Issue on "Density Functional Theory and Its Applications", The Scientific World Journal (2012.9-2013.6)

    國際期刊評審委員:
    Nature Communications
    Scientific Reports
    Journal of Chemical Physics
    Journal of Chemical Theory and Computation
    Physical Chemistry Chemical Physics
    Journal of Physical Chemistry Letters
    Journal of Physical Chemistry
    Chemical Science
    Nanoscale
    Journal of Materials Chemistry C
    RSC Advances
    Journal of Computational Chemistry
    Theoretical Chemistry Accounts
    Molecular Physics
    International Journal of Quantum Chemistry
    Chemical Physics Letters
    Bulletin of the Chemical Society of Japan
    Journal of Electronic Materials
    Entropy
    Chinese Journal of Physics
    Acta Physico-Chimica Sinica
    Journal of Theoretical and Computational Chemistry
    Computation
    中央研究院年輕學者研究著作獎 (2017)
    中華民國物理學會傑出年輕物理學者獎 (2016)
    科技部優秀年輕學者研究計畫 (2015-2018)
    國立臺灣大學學術研究生涯發展計畫 (2015-2016)
    救國團博學類青年獎章 (2015)
    世界科學院TWAS青年學者 (2013-2017)
    國立臺灣大學學術研究生涯發展計畫 (2013-2015)
    國家理論科學研究中心年輕理論學者獎 (2012)
    國際理論化學物理協會EPSON年輕學者獎 (2011)
    中華民國圍棋協會二段棋士 (1999)
    教學:
    本組於2014年2月起開設選修課程:密度泛函理論 (Density Functional Theory)。歡迎有興趣的學生選修。

    研究:
    "The underlying physical laws necessary for the mathematical theory of a large part of physics and the whole of chemistry are thus completely known, and the difficulty is only that the exact application of these laws leads to equations much too complicated to be soluble. It therefore becomes desirable that approximate practical methods of applying quantum mechanics should be developed, which can lead to an explanation of the main features of complex atomic systems without too much computation." P. A. M. Dirac (1929)

    為了迎接這項挑戰,本組致力於研究能適用於奈米系統(約含100~1,000,000個電子)的新量子理論,並應用其於開發新能源材料,如太陽能電池及儲氫材料等。具體研究主題如下。

    1. Kohn-Sham密度泛函理論
    Kohn-Sham Density Functional Theory (KS-DFT)
    A. 目標:
    a. 交換能密度泛函 Exchange Energy Density Functional
    b. 相關能密度泛函 Correlation Energy Density Functional
    c. 線性標度算法 Linear-Scaling Methods
    B. 方向:
    a. 自我作用誤差 Self-Interaction Error
    b. 非共價作用誤差 Noncovalent Interaction Error
    c. 靜態相關誤差 Static Correlation Error
    C. 適用系統:
    大約包含100~1,000個電子(薛丁格方程式及高精確量子理論,因計算量過大而不適用)

    2. 熱輔助佔據密度泛函理論
    Thermally-Assisted-Occupation Density Functional Theory (TAO-DFT)
    A. 密度泛函近似 Density Functional Approximations
    B. 虛擬溫度 Fictitious Temperature
    C. 基本性質 Fundamental Properties
    D. 擴展 Extensions
    E. 奈米尺度強相關電子系統 Strongly Correlated Electron Systems at the Nanoscale

    3. 無軌域密度泛函理論
    Orbital-Free Density Functional Theory
    A. 目標:
    a. 動能密度泛函 Kinetic Energy Density Functional
    b. 膺勢 Pseudopotentials
    B. 方向:
    a. 線性反應理論 Linear Response Theory
    b. 特殊動能密度泛函 KEDFs in Certain Situations
    c. 可轉移膺勢 Transferable Pseudopotentials
    C. 適用系統:
    大約包含1,000~1,000,000個電子(Kohn-Sham密度泛函理論,因計算量過大而不適用)

    4. 含時密度泛函理論
    Time-Dependent Density Functional Theory
    A. 交換相關作用量泛函 Exchange-Correlation Action Functional
    B. 激發態 Excited States
    C. 即時電子動力學 Real-Time Electron Dynamics
    D. 量子傳輸 Quantum Transport
    E. 量子流體力學 Quantum Hydrodynamics

    5. 新能源材料
    Materials for New Energy
    A. 有機太陽能電池 Organic Solar Cells
    B. 儲氫材料 Hydrogen Storage Materials
    [With a Landmark (2900+ citations) paper. Total Citations: 5300+]

    (1) Sonai Seenithurai and Jeng-Da Chai*, "Effect of Li Termination on the Electronic and Hydrogen Storage Properties of Linear Carbon Chains: A TAO-DFT Study", Sci. Rep. 7, 4966 (2017). [Times Cited: 0]

    (2) Jeng-Da Chai*, "Role of Exact Exchange in Thermally-Assisted-Occupation Density Functional Theory: A Proposal of New Hybrid Schemes", J. Chem. Phys. 146, 044102 (2017). [Times Cited: 1]

    (3) Chih-Wei Wang, Kerwin Hui, and Jeng-Da Chai*, "Short- and Long-Range Corrected Hybrid Density Functionals with the D3 Dispersion Corrections", J. Chem. Phys. 145, 204101 (2016). [Times Cited: 3]

    (4) Chun-Shian Wu, Pei-Yin Lee, and Jeng-Da Chai*, "Electronic Properties of Cyclacenes from TAO-DFT", Sci. Rep. 6, 37249 (2016). [Times Cited: 4]

    (5) Sonai Seenithurai and Jeng-Da Chai*, "Effect of Li Adsorption on the Electronic and Hydrogen Storage Properties of Acenes: A Dispersion-Corrected TAO-DFT Study", Sci. Rep. 6, 33081 (2016). [Times Cited: 4]

    (6) Chia-Nan Yeh and Jeng-Da Chai*, "Role of Kekule and Non-Kekule Structures in the Radical Character of Alternant Polycyclic Aromatic Hydrocarbons: A TAO-DFT Study", Sci. Rep. 6, 30562 (2016). [Times Cited: 6]

    (7) Hsiao-Ling Sun, Wei-Tao Peng, and Jeng-Da Chai*, "Assessment of the LFAs-PBE Exchange-Correlation Potential for High-Order Harmonic Generation of Aligned H2+ Molecules", RSC Adv. 6, 33318 (2016). [Times Cited: 1]

    (8) Kerwin Hui and Jeng-Da Chai*, "SCAN-Based Hybrid and Double-Hybrid Density Functionals from Models without Fitted Parameters", J. Chem. Phys. 144, 044114 (2016). [Times Cited: 15]

    (9) Yu-Ting Chen, Kerwin Hui, and Jeng-Da Chai*, "The van der Waals Interactions in Rare-Gas Dimers: The Role of Interparticle Interactions", Phys. Chem. Chem. Phys. 18, 3011 (2016). [Times Cited: 3]

    (10) Chun-Shian Wu and Jeng-Da Chai*, "Electronic Properties of Zigzag Graphene Nanoribbons Studied by TAO-DFT", J. Chem. Theory Comput. 11, 2003 (2015). [Times Cited: 18]

    (11) Yihan Shao, Zhengting Gan, Evgeny Epifanovsky, ..., Jeng-Da Chai, ..., Anna I. Krylov, Peter M. W. Gill, and Martin Head-Gordon* et al., "Advances in Molecular Quantum Chemistry Contained in the Q-Chem 4 Program Package", Mol. Phys. 113, 184 (2015). [Times Cited: 458]

    (12) Wei-Tao Peng and Jeng-Da Chai*, "Assessment of Asymptotically Corrected Model Potentials for Charge-Transfer-Like Excitations in Oligoacenes", Phys. Chem. Chem. Phys. 16, 21564 (2014). [Times Cited: 3]

    (13) Jeng-Da Chai*, "Thermally-Assisted-Occupation Density Functional Theory with Generalized-Gradient Approximations", J. Chem. Phys. 140, 18A521 (2014). [Times Cited: 14]

    (14) Chi-Ruei Pan, Po-Tung Fang, and Jeng-Da Chai*, "Asymptotic Correction Schemes for Semilocal Exchange-Correlation Functionals", Phys. Rev. A 87, 052510 (2013). [Times Cited: 8]

    (15) Chen-Wei Tsai, Yu-Chuan Su, Guan-De Li, and Jeng-Da Chai*, "Assessment of Density Functional Methods with Correct Asymptotic Behavior", Phys. Chem. Chem. Phys. 15, 8352 (2013). [Times Cited: 28]

    (16) Jeng-Da Chai* and Po-Ta Chen, "Restoration of the Derivative Discontinuity in Kohn-Sham Density Functional Theory: An Efficient Scheme for Energy Gap Correction", Phys. Rev. Lett. 110, 033002 (2013). [Times Cited: 24]

    (17) Kenji Sumida, David Stuck, Lorenzo Mino, Jeng-Da Chai, Eric D. Bloch, Olena Zavorotynska, Leslie J. Murray, Mircea Dinca, Sachin Chavan, Silvia Bordiga*, Martin Head-Gordon*, and Jeffrey R. Long*, "Impact of Metal and Anion Substitutions on the Hydrogen Storage Properties of M-BTT Metal-Organic Frameworks", J. Am. Chem. Soc. 135, 1083 (2013). [Times Cited: 68]

    (18) You-Sheng Lin, Guan-De Li, Shan-Ping Mao, and Jeng-Da Chai*, "Long-Range Corrected Hybrid Density Functionals with Improved Dispersion Corrections", J. Chem. Theory Comput. 9, 263 (2013). [Times Cited: 81]

    (19) Jeng-Da Chai* and Shan-Ping Mao, "Seeking for Reliable Double-Hybrid Density Functionals without Fitting Parameters: The PBE0-2 Functional", Chem. Phys. Lett. 538, 121 (2012). [Times Cited: 51]

    (20) You-Sheng Lin, Chen-Wei Tsai, Guan-De Li, and Jeng-Da Chai*, "Long-Range Corrected Hybrid Meta-Generalized-Gradient Approximations with Dispersion Corrections", J. Chem. Phys. 136, 154109 (2012). [Times Cited: 58]

    (21) Jeng-Da Chai*, "Density Functional Theory with Fractional Orbital Occupations", J. Chem. Phys. 136, 154104 (2012). [Times Cited: 36]

    (22) Jeng-Da Chai and Martin Head-Gordon, "Long-Range Corrected Double-Hybrid Density Functionals", J. Chem. Phys. 131, 174105 (2009). [Times Cited: 139]

    (23) Jeng-Da Chai and Martin Head-Gordon, "Optimal Operators for Hartree-Fock Exchange from Long-Range Corrected Hybrid Density Functionals", Chem. Phys. Lett. 467, 176 (2008). [Times Cited: 45]

    (24) Jeng-Da Chai and Martin Head-Gordon, "Long-Range Corrected Hybrid Density Functionals with Damped Atom-Atom Dispersion Corrections", Phys. Chem. Chem. Phys. 10, 6615 (2008). [Times Cited: 2953]

    (25) Jeng-Da Chai and Martin Head-Gordon, "Systematic Optimization of Long-Range Corrected Hybrid Density Functionals", J. Chem. Phys. 128, 084106 (2008). [Times Cited: 1127]

    (26) Jeng-Da Chai and John D. Weeks, "Orbital-Free Density Functional Theory: Kinetic Potentials and Ab Initio Local Pseudopotentials", Phys. Rev. B 75, 205122 (2007). [Times Cited: 20]

    (27) Jeng-Da Chai, D. Stroud, J. Hafner, and G. Kresse, "Dynamic Structure Factor of Liquid and Amorphous Ge From Ab Initio Simulations", Phys. Rev. B 67, 104205 (2003). [Times Cited: 35]

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