Zeng-Hui Yang

发表

A Brief Compendium of Time-Dependent Density Functional Theory

Carsten A. Ullrich, C. Ullrich, Zeng-Hui Yang, 2013, 1305.1388.

Accurate first-principles structures and energies of diversely bonded systems from an efficient density functional.

Jianwei Sun, Haowei Peng, Xifan Wu, 2016, Nature chemistry.

Gamma-ray irradiation-induced oxidation and disproportionation at the amorphous SiO2/Si interfaces

Suhuai Wei, Yu Song, X. Zuo, 2020 .

Extending scaled-interaction adaptive-partitioning QM/MM to covalently bonded systems.

Zeng-Hui Yang, 2020, Physical chemistry chemical physics : PCCP.

SCAN: An Efficient Density Functional Yielding Accurate Structures and Energies of Diversely-Bonded Materials

M. Klein, J. Perdew, A. Ruzsinszky, 2015, 1511.01089.

Communication: Near-locality of exchange and correlation density functionals for 1- and 2-electron systems.

J. Perdew, Zeng-Hui Yang, Jianwei Sun, 2016, Journal of Chemical Physics.

On-the-fly determination of active region centers in adaptive-partitioning QM/MM.

Zeng-Hui Yang, 2020, Physical chemistry chemical physics : PCCP.

Speed-Dependent Adaptive Partitioning QM/MM for Displacement Damage Simulations

Zeng-Hui Yang, 2020 .

Supplemental material for “Direct extraction of excitation energies from ensemble density-functional theory”

K. Burke, C. Ullrich, Zeng-Hui Yang, 2017 .

Extending scaled-interaction adaptive-partitioning QM/MM to covalently bonded systems.

Zeng-Hui Yang, 2020, Physical chemistry chemical physics : PCCP.

Enhancing magnetic dipole emission in Eu-doped SrMO3 ( M=Ti,Zr,Hf ): First-principles calculations

Zeng-Hui Yang, Song Sun, Mu Lan, 2021 .

Speed-dependent adaptive partitioning in QM/MM MD simulations of displacement damage in solid-state systems.

Zeng-Hui Yang, 2021, Physical chemistry chemical physics : PCCP.

Versatile van der Waals Density Functional Based on a Meta-Generalized Gradient Approximation

J. Perdew, Zeng-Hui Yang, Jianwei Sun, 2016 .

Full self-consistency in the Fermi-orbital self-interaction correction

Mark R. Pederson, John P. Perdew, J. Perdew, 2017, 1703.10742.

Understanding band gaps of solids in generalized Kohn–Sham theory

Kieron Burke, Gustavo E. Scuseria, Haowei Peng, 2016, Proceedings of the National Academy of Sciences.

Improved Band Gaps from Meta-Generalized Gradient Approximations: Only in a Generalized Kohn-Sham Scheme

J. Perdew, Zeng-Hui Yang, Jianwei Sun, 2016 .

More realistic band gaps from meta-generalized gradient approximations: Only in a generalized Kohn-Sham scheme

Haowei Peng, John P. Perdew, Jianwei Sun, 2016, 1603.00512.

Exact Conditions and Their Relevance in TDDFT

K. Burke, Zeng-Hui Yang, Lucas Wagner, 2012 .

Excitons in Time-Dependent Density-Functional Theory.

C. Ullrich, Zeng-Hui Yang, 2014, Topics in current chemistry.

Direct calculation of exciton binding energies with time-dependent density-functional theory

C. Ullrich, Zeng-Hui Yang, 2013, 1302.6972.

Nonexistence of a Taylor expansion in time due to cusps

K. Burke, Zeng-Hui Yang, 2013, 1308.4445.

Emerging Oscillating Reactions at the Insulator/Semiconductor Solid/Solid Interface via Proton Implantation

Chunsheng Jiang, J. Xue, Hang Zhou, 2021, 2107.05867.

Direct Extraction of Excitation Energies from Ensemble Density-Functional Theory.

K. Burke, C. Ullrich, Zeng-Hui Yang, 2017, Physical review letters.

Accurate fi rst-principles structures and energies of diversely bonded systems from an ef fi cient density functional

M. Klein, J. Perdew, A. Ruzsinszky, 2016 .

First-principles study of the binding energy between nanostructures and its scaling with system size

J. Perdew, J. Tao, P. Hyldgaard, 2018 .

Energy scaling law for nanostructured materials

J. Perdew, J. Tao, P. Hyldgaard, 2017, 1711.00655.

A minimal model for excitons within time-dependent density-functional theory.

C. Ullrich, Yonghui Li, Zeng-Hui Yang, 2012, The Journal of chemical physics.

Displacement damage in silicon studied by the electronic force field method in the keV regime

Zeng-Hui Yang, Mu Lan, Xiaofeng Wang, 2020 .

Must Kohn-Sham oscillator strengths be accurate at threshold?

K. Burke, Zeng-Hui Yang, M. van Faassen, 2009, The Journal of chemical physics.

A Brief Compendium of Time-Dependent Density Functional Theory

C. Ullrich, Zeng-Hui Yang, 2013, Brazilian Journal of Physics.

The mechanism of the Silicon irradiation synergistic effect explained by multiscale simulations of Monte Carlo and excited-state first-principle calculations

Yang Liu, Zeng-Hui Yang, Ning An, 2023 .

Excitations and benchmark ensemble density functional theory for two electrons.

Kieron Burke, Aurora Pribram-Jones, Richard J. Needs, 2014, The Journal of chemical physics.

Erratum: "Communication: Near-locality of exchange and correlation density functionals for 1- and 2-electron systems" [J. Chem. Phys. 144, 191101 (2016)].

J. Perdew, Zeng-Hui Yang, Jianwei Sun, 2016, The Journal of chemical physics.

Application of object-oriented programming in a time-dependent density-functional theory calculation of exciton binding energies

Carsten A. Ullrich, Zeng-hui Yang, C. Ullrich, 2013, 1303.2637.

GaN as a Material Platform for Single‐Photon Emitters: Insights from Ab Initio Study

Qian Li, Zeng-Hui Yang, Yidong Hou, 2023, Advanced Optical Materials.

A simple screened exact-exchange approach for excitonic properties in solids

F. Sottile, C. Ullrich, Zeng-Hui Yang, 2015, 1501.05631.

The mechanism of the irradiation synergistic effect of silicon bipolar junction transistors explained by multiscale simulations of Monte Carlo and excited-state first-principle calculations.

Zeng-Hui Yang, Yang Liu, Xingyu Chen, 2023, The Journal of chemical physics.