Dr. Jeng-Da Chai

Department of Physics

National Taiwan University, Taipei

Associate Professor

Email: jdchai@phys.ntu.edu.tw

Qualifications

 

2005 Ph.D., Chemical Physics, University of Maryland

2002 M.Sc., Physics, Ohio State University

1997 B.Sc., Physics, National Taiwan University

 

Publications (selected)

1. Jeng-Da Chai and Martin Head-Gordon*, “Systematic Optimization of Long-Range Corrected Hybrid Density Functionals”, Journal of Chemical Physics 128, 084106 (2008).
2. Jeng-Da Chai and Martin Head-Gordon*, “Long-Range Corrected Hybrid Density Functionals with Damped Atom-Atom Dispersion Corrections”, Physical Chemistry Chemical Physics 10, 6615 (2008).
3. Jeng-Da Chai* and Martin Head-Gordon, “Optimal Operators for Hartree-Fock Exchange from Long-Range Corrected Hybrid Density Functionals”, Chemical Physics Letters 467, 176 (2008).
4. Jeng-Da Chai and Martin Head-Gordon*, “Long-Range Corrected Double-Hybrid Density Functionals”, Journal of Chemical Physics 131, 174105 (2009).
5. Jeng-Da Chai*, “Density Functional Theory with Fractional Orbital Occupations”, Journal of Chemical Physics 136, 154104 (2012).
6. You-Sheng Lin, Chen-Wei Tsai, Guan-De Li, and Jeng-Da Chai*, “Long-Range Corrected Hybrid Meta-Generalized-Gradient Approximations with Dispersion Corrections”, Journal of Chemical Physics 136, 154109 (2012).
7. Jeng-Da Chai* and Shan-Ping Mao, “Seeking for Reliable Double-Hybrid Density Functionals without Fitting Parameters: The PBE0-2 Functional”, Chemical Physics Letters 538, 121 (2012).
8. 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”, Physical Review Letters 110, 033002 (2013).
9. You-Sheng Lin, Guan-De Li, Shan-Ping Mao, and Jeng-Da Chai*, “Long-Range Corrected Hybrid Density Functionals with Improved Dispersion Corrections”, Journal of Chemical Theory and Computation 9, 263 (2013).
10. Chen-Wei Tsai, Yu-Chuan Su, Guan-De Li, and Jeng-Da Chai*, “Assessment of Density Functional Methods with Correct Asymptotic Behavior”, Physical Chemistry Chemical Physics 15, 8352 (2013).
11. Chi-Ruei Pan, Po-Tung Fang, and Jeng-Da Chai*, “Asymptotic Correction Schemes for Semilocal Exchange-Correlation Functionals”, Physical Review A 87, 052510 (2013).
12. 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”, Journal of the American Chemical Society 135, 1083 (2013).
13. Jeng-Da Chai*, “Thermally-Assisted-Occupation Density Functional Theory with Generalized-Gradient Approximations”, Journal of Chemical Physics 140, 18A521 (2014).
14. Wei-Tao Peng and Jeng-Da Chai*, “Assessment of Asymptotically Corrected Model Potentials for Charge-Transfer-Like Excitations in Oligoacenes”, Physical Chemistry Chemical Physics 16, 21564 (2014).
15. Yihan Shao et al., “Advances in Molecular Quantum Chemistry Contained in the Q-Chem 4 Program Package”, Molecular Physics 113, 184 (2015).
16. Chun-Shian Wu and Jeng-Da Chai*, “Electronic Properties of Zigzag Graphene Nanoribbons Studied by TAO-DFT”, Journal of Chemical Theory and Computation 11, 2003 (2015).

 

Personal Website:

http://web.phys.ntu.edu.tw/jdchai/