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Jeng-Da Chai
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National Taiwan University, Chinese Taipei |
Title :
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Thermally-Assisted-Occupation Density Functional Theory
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Abstract : |
In this talk, I will briefly describe the formulation of our recently proposed thermally-assisted-occupation density func-tional theory (TAO-DFT) [J.-D. Chai, J. Chem. Phys. 136, 154104 (2012)] and the density functional approximations to TAO-DFT [J.-D. Chai, e-print arXiv:1401.0380]. In contrast to Kohn-Sham DFT, TAO-DFT is a DFT with fractional orbital occupations given by the Fermi-Dirac distribution (controlled by a fictitious temperature), for the study of large ground-state systems with strong static correlation effects. Relative to TAO-LDA (i.e., the local density approximation to TAO-DFT), TAO-GGAs (i.e., the generalized-gradient approximations to TAO-DFT) are significantly superior for a wide range of applications, such as thermochemistry, kinetics, and reaction energies. For noncovalent interactions, TAO-GGAs with empirical dispersion corrections are shown to yield excellent performance. Due to their computational efficiency for systems with strong static correlation effects, TAO-LDA and TAO-GGAs are applied to study the elec-tronic properties of acenes with different number of linearly fused benzene rings (up to 100), which is very challenging for conventional electronic structure methods. Some interesting results will be presented in this talk.
Keywords: Density Functional Theory; Strongly-Correlated Systems |
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Biography : |
Dr. Jeng-Da Chai is Associate Professor of Physics at National Taiwan University. Before joining National Taiwan University, he was a postdoctoral fellow in Prof. Martin Head-Gordon's group, Department of Chemistry, University of California, Berkeley, from 2006 to 2009. He serves in the Editorial Boards of "The Scientific World Journal","Open Journal of Physical Chemistry", "Dataset Papers in Physics", "Journal of Theoretical Chemistry", and "Orectic Journal of Physical Chemistry". He is an author of one Renowned (500+ citations) and one Famous (250-499 citations) papers. He received "Young Theorist Award" from the National Center for Theoretical Sciences of Taiwan in 2012, and "Epson Scholarship Award" from the international Society for Theoretical Chemical Physics in 2011. He was also awarded as TWAS Young Affiliate, The World Academy of Sciences (TWAS) - for the advancement of science in developing countries (2013-2017).He is one of the active developers of Q-Chem (a well-known quantum chemistry software). His group has focused on the development of new quantum-mechanical methods suitable for the study of nano-scale systems (with 100 ~ 1,000,000 electrons), and their applications to materials for new energy (e.g., solar cells and hydrogen storage materials). He holds a Ph.D. in Chemical Physics (December 2005) from the University of Maryland, a M.S. in Physics (June 2002) from The Ohio State University, and a B.S. in Physics (June 1997) from National Taiwan University. |
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