980 citations · 1.4k across the 13 of their papers we have counts for
14 papers
Electronic Properties of Ladder-Type Phenylenes Studied by Thermally-Assisted-Occupation Density Functional Theory
Tsu-Hsuan Wang, Jeng-Da Chai
Accurate prediction of the electronic properties of extended -conjugated systems with radical character remains a major theoretical challenge. To overcome this challenge, therma…
Driven square lattice of quantum dots in a magnetic field coupled to a cylindrical FIR-photon cavity
Vidar Gudmundsson, Vram Mughnetsyan, Hsi-Sheng Goan +6
We present a comprehensive computational study of driven quantum dot arrays in a square lattice configuration, subject to an external magnetic field and coupled to a cylindrical fa…
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…
Signatures of broken symmetries in the excitations of a periodic 2DEG coupled to a cylindrical photon cavity
Vidar Gudmundsson, Vram Mughnetsyan, Hsi-Sheng Goan +6
In a two-dimensional electron gas (2DEG) in a periodic lateral superlattice subjected to an external homogeneous magnetic field and in a cylindrical far-infrared photon cavity we s…
Spin-phase transition in an array of quantum rings controlled by cavity photons
Vidar Gudmundsson, Vram Mughnetsyan, Hsi-Sheng Goan +5
We model a spin-phase transition in a two-dimensional square array, or a lateral superlattice, of quantum rings in an external perpendicular homogeneous magnetic field. The electro…
The tuning of para- and diamagnetic cavity photon excitations in a square array of quantum dots in a magnetic field
Vidar Gudmundsson, Vram Mughnetsyan, Hsi-Sheng Goan +5
We employ a ``real-time'' excitation scheme to calculate the excitation spectra of a two-dimensional electron system in a square array of quantum dots placed in a circular cylindri…
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…
Magneto-optical properties of a quantum dot array interacting with a far-infrared photon mode of a cylindrical cavity
Vidar Gudmundsson, Vram Mughnetsyan, Hsi-Sheng Goan +5
We model the equilibrium properties of a two-dimensional electron gas in a square lateral superlattice of quantum dots in a GaAs heterostructure subject to an external homogeneous…
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…