197 citations · 1.1k across the 26 of their papers we have counts for
26 papers
Excitation Energies from Thermally-Assisted-Occupation Density Functional Theory: Theory and Computational Implementation
Shu-Hao Yeh, Aaditya Manjanath, Yuan-Chung Cheng +2
The time-dependent density functional theory (TDDFT) has been broadly used to investigate the excited-state properties of various molecular systems. However, the current TDDFT heav…
Combining density based dynamical correlation with a reduced density matrix strong correlation description
Robert van Meer, Oleg Gritsenko, Jeng-Da Chai
A combined density and first-order reduced-density-matrix (1RDM) functional method is proposed for the calculation of potential energy curves (PECs) of molecular multibond dissocia…
Approximate density matrix functionals applied to hetero-atomic bond dissociation
Robert van Meer, Jeng-Da Chai
A two-orbital two-electron diatomic model resembling LiH is used to investigate the differences between the exact Löwdin-Shull and approximate Hartree-Fock-Bogoliubov and Baerends-…
Effect of Li Termination on the Electronic and Hydrogen Storage Properties of Linear Carbon Chains: A TAO-DFT Study
Sonai Seenithurai, Jeng-Da Chai
Accurate prediction of the electronic and hydrogen storage properties of linear carbon chains (Cn) and Li-terminated linear carbon chains (Li2Cn), with n carbon atoms (n = 5 - 10),…
Role of exact exchange in thermally-assisted-occupation density functional theory: A proposal of new hybrid schemes
Jeng-Da Chai
We propose hybrid schemes incorporating exact exchange into thermally-assisted-occupation density functional theory (TAO-DFT) [J.-D. Chai, J. Chem. Phys. 136, 154104 (2012)] for an…
Electronic Properties of Cyclacenes from TAO-DFT
Chun-Shian Wu, Pei-Yin Lee, Jeng-Da Chai
Owing to the presence of strong static correlation effects, accurate prediction of the electronic properties (e.g., the singlet-triplet energy gaps, vertical ionization potentials,…