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)
-
Jeng-Da Chai and Martin
Head-Gordon*, “Systematic Optimization
of Long-Range Corrected Hybrid Density Functionals”, Journal of Chemical Physics 128, 084106 (2008).
-
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).
-
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).
-
Jeng-Da Chai and Martin
Head-Gordon*, “Long-Range Corrected
Double-Hybrid Density Functionals”, Journal of Chemical Physics 131, 174105 (2009).
-
Jeng-Da Chai*, “Density Functional Theory with Fractional Orbital Occupations”,
Journal of Chemical Physics 136,
154104 (2012).
-
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).
-
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).
-
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).
-
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).
-
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).
-
Chi-Ruei Pan,
Po-Tung Fang, and Jeng-Da Chai*,
“Asymptotic Correction Schemes for Semilocal Exchange-Correlation Functionals”,
Physical Review A 87, 052510 (2013).
-
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).
-
Jeng-Da Chai*, “Thermally-Assisted-Occupation Density Functional Theory with
Generalized-Gradient Approximations”, Journal of Chemical Physics 140, 18A521 (2014).
-
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).
-
Yihan Shao et al.,
“Advances in Molecular Quantum Chemistry Contained in the Q-Chem 4 Program
Package”, Molecular Physics 113, 184
(2015).
-
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/