980 citations · 1.4k across the 13 of their papers we have counts for
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Finite-Temperature Thermally-Assisted-Occupation Density Functional Theory, Ab Initio Molecular Dynamics, and Quantum Mechanics/Molecular Mechanics Methods
Shaozhi Li, Jeng-Da Chai
Recently, thermally-assisted-occupation density functional theory (TAO-DFT) [J.-D. Chai, J. Chem. Phys. 136, 154104 (2012)] has been demonstrated to be an efficient and accurate el…
Spin Symmetry in Thermally-Assisted-Occupation Density Functional Theory
Yu-Yang Wang, Jeng-Da Chai
For electronic systems with multi-reference (MR) character, Kohn-Sham density functional theory (KS-DFT) with the conventional exchange-correlation (xc) energy functionals can lead…
Short- and long-range corrected hybrid density functionals with the D3 dispersion corrections
Chih-Wei Wang, Kerwin Hui, Jeng-Da Chai
We propose a short- and long-range corrected (SLC) hybrid scheme employing 100% Hartree-Fock (HF) exchange at both zero and infinite interelectronic distances, wherein three SLC hy…
Assessment of Density Functional Methods for Exciton Binding Energies and Related Optoelectronic Properties
Jui-Che Lee, Jeng-Da Chai, Shiang-Tai Lin
The exciton binding energy, the energy required to dissociate an excited electron-hole pair into free charge carriers, is one of the key factors to the optoelectronic performance o…
Thermally-assisted-occupation density functional theory with generalized-gradient approximations
Jeng-Da Chai
We extend the recently proposed thermally-assisted-occupation density functional theory (TAO-DFT) [J.-D. Chai, J. Chem. Phys. 136, 154104 (2012)] to generalized-gradient approximat…
Assessment of density functional methods with correct asymptotic behavior
Chen-Wei Tsai, Yu-Chuan Su, Guan-De Li +1
Long-range corrected (LC) hybrid functionals and asymptotically corrected (AC) model potentials are two distinct density functional methods with correct asymptotic behavior. They a…
Long-Range Corrected Hybrid Density Functionals with Improved Dispersion Corrections
You-Sheng Lin, Guan-De Li, Shan-Ping Mao +1
By incorporating the improved empirical atom-atom dispersion corrections from DFT-D3 [Grimme, S.; Antony, J.; Ehrlich, S.; Krieg, H. J. Chem. Phys. 2010, 132, 154104], two long-ran…
Seeking for reliable double-hybrid density functionals without fitting parameters: The PBE0-2 functional
Jeng-Da Chai, Shan-Ping Mao
Without the use of any empirical fitting to experimental or high-level ab initio data, we present a double-hybrid density functional approximation for the exchange-correlation ener…