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    Title: Professor Member: Full Time Faculty
    Name: Jeng-Da Chai Eduction: Ph.D., University of Maryland (2005)
    NTU AH: http://web.phys.ntu.edu.tw/jdchai/
    Web:
    Room: 534
    Tel1(1): (02)3366-5586
    E-Mail(1): E-Mail(2):
    Professional Experience:
    ● Professor, Department of Physics, National Taiwan University (2017.8-present)
    ● Associate Professor, Department of Physics, National Taiwan University (2013.8-2017.7)
    ● Center Scientist, Physics Division, National Center for Theoretical Sciences (North) (2014.1-2014.12)
    ● Assistant Professor, Department of Physics, National Taiwan University (2009.8-2013.7)
    ● Postdoctoral Fellow, University of California, Berkeley and Lawrence Berkeley National Laboratory (2006.1-2009.6)

    Software Development:
    ● Developer, Q-Chem Inc. (2008-present)

    Journal Editorial Boards:
    ● Editorial Board, International Journal of Quantum Chemistry (2018.3-present)
    ● Editorial Board, Chinese Journal of Physics (2017.12-present)
    ● Editorial Board, London Journals Press (2016.9-present)
    ● Editorial Board, International Journal of Advanced Research in Physical Science (2016.8-present)
    ● Editorial Board, The Open Access Journal of Science and Technology (2016.3-present)
    ● Editorial Board, Mediterranean Journal of Physics (2016.1-present)
    ● Editorial Board, International Journal of Research in Advanced Engineering and Technology (2015.10-present)
    ● Editorial Board, Journal of Lasers, Optics & Photonics (2015.9-present)
    ● Editorial Board, Open Journal of Physical Chemistry (2011.3-present)

    Journal Referees:
    ● 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
    ● International Journal of Quantum Chemistry
    ● Theoretical Chemistry Accounts
    ● Molecular Physics
    ● Chemical Physics Letters
    ● Journal of the Taiwan Institute of Chemical Engineers
    ● 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
    ● Junior Research Investigators Award, Academia Sinica, Taiwan (2017)
    ● Outstanding Young Physicist Award, The Physical Society of the Republic of China (Taiwan) (2016)
    ● Project for Excellent Junior Research Investigators, Ministry of Science and Technology, Taiwan (2015-2018)
    ● Career Development Award, National Taiwan University, Taiwan (2015-2016)
    ● Youth Medal, China Youth Corps, Taiwan (2015)
    ● TWAS Young Affiliate, The World Academy of Sciences (TWAS) - for the advancement of science in developing countries (2013-2017)
    ● Career Development Award, National Taiwan University, Taiwan (2013-2015)
    ● Young Theorist Award, National Center for Theoretical Sciences, Taiwan (2012)
    ● EPSON Scholarship Award, The International Society for Theoretical Chemical Physics (2011)
    "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)

    To meet the challenge, our group has focused on the development of new quantum-mechanical methods suitable for the study of nanoscale systems (with 100~1,000,000 electrons), and their applications to materials for new energy (e.g., solar cells, hydrogen storage materials). Specific research topics are the following.

    1. Kohn-Sham Density Functional Theory (KS-DFT)
    A. Goal:
    a. Exchange Energy Density Functional
    b. Correlation Energy Density Functional
    c. Linear-Scaling Methods
    B. Direction:
    a. Self-Interaction Error
    b. Noncovalent Interaction Error
    c. Static Correlation Error
    C. Suitable Systems:
    Systems with 100~1,000 electrons (the Schrödinger equation and highly accurate ab initio methods are inappropriate due to their expensive computational costs)

    2. Thermally-Assisted-Occupation Density Functional Theory (TAO-DFT)
    A. Density Functional Approximations
    B. Fictitious Temperature
    C. Fundamental Properties
    D. Extensions
    E. Strongly Correlated Electron Systems at the Nanoscale

    3. Orbital-Free Density Functional Theory
    A. Goal:
    a. Kinetic Energy Density Functional
    b. Pseudopotentials
    B. Direction:
    a. Linear Response Theory
    b. KEDFs in Certain Situations
    c. Transferable Pseudopotentials
    C. Suitable Systems:
    Systems with 1,000~1,000,000 electrons (Kohn-Sham density functional theory is inappropriate due to its high computational cost)

    4. Time-Dependent Density Functional Theory
    A. Exchange-Correlation Action Functional
    B. Excited States
    C. Real-Time Electron Dynamics
    D. Quantum Transport
    E. Quantum Hydrodynamics

    5. Materials for New Energy
    A. Organic Solar Cells
    B. Hydrogen Storage Materials
    NTU Academic Hub (http://ah.ntu.edu.tw/web/Teacher!one.action?tid=2518)

    [With a Landmark (3600+ citations) paper. Total Citations: 6500+]

    (1) Chih-Ying Lin, Kerwin Hui, Jui-Hui Chung, and Jeng-Da Chai*, "Self-Consistent Determination of the Fictitious Temperature in Thermally-Assisted-Occupation Density Functional Theory", RSC Adv. 7, 50496 (2017). [Times Cited: 1]

    (2) 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]

    (3) 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: 4]

    (4) 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: 6]

    (5) Chun-Shian Wu, Pei-Yin Lee, and Jeng-Da Chai*, "Electronic Properties of Cyclacenes from TAO-DFT", Sci. Rep. 6, 37249 (2016). [Times Cited: 7]

    (6) 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]

    (7) 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: 8]

    (8) 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]

    (9) 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: 23]

    (10) 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]

    (11) 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: 20]

    (12) 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: 660]

    (13) 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: 4]

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

    (15) 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]

    (16) 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: 32]

    (17) 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: 27]

    (18) 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: 73]

    (19) 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: 106]

    (20) 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: 58]

    (21) 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: 61]

    (22) Jeng-Da Chai*, "Density Functional Theory with Fractional Orbital Occupations", J. Chem. Phys. 136, 154104 (2012). [Times Cited: 41]

    (23) Jeng-Da Chai and Martin Head-Gordon, "Long-Range Corrected Double-Hybrid Density Functionals", J. Chem. Phys. 131, 174105 (2009). [Times Cited: 151]

    (24) 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: 49]

    (25) 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: 3617]

    (26) Jeng-Da Chai and Martin Head-Gordon, "Systematic Optimization of Long-Range Corrected Hybrid Density Functionals", J. Chem. Phys. 128, 084106 (2008). [Times Cited: 1293]

    (27) 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: 23]

    (28) 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]