Hefei-NAMD

Hefei-NAMD is an ab initio nonadiabatic molecular dynamics program to investigate the ultrafast excited carrier dynamics in real and momentum space, energy and time scale. The source code can be download at https://github.com/QijingZheng/Hefei-NAMD . For more information, please contact Dr. Qijing Zheng (zqj@ustc.edu.cn) or Prof. Jin Zhao (zhaojin@ustc.edu.cn)

• Challenges on Excited Carrier Dynamics in Condensed matter physics
• Dynamics in real space, momentum space, and energy
• Interaction with quasi-particles and real species



• What can we get from Hefei-NAMD



• How to Cite Hefei-NAMD

Zheng, Q, Chu, W, Zhao, C, et al. Ab initio nonadiabatic molecular dynamics investigations on the excited carriers in condensed matter systems. WIREs Comput Mol Sci. 2019;e1411. https://doi.org/10.1002/wcms.1411 for the use of Hefei-NAMD

• Hefei-NAMD developing group
• Qijing Zheng (zqj@ustc.edu.cn)
• Xiang Jiang (jxiang@mail.ustc.edu.cn)
• Chuanyu Zhao (zhaochuanyu@zju.edu.cn)
• Weibin Chu (wbchu@mail.ustc.edu.cn)
• Jin Zhao (zhaojin@ustc.edu.cn)
• Publication using Hefei-NAMD
Real-time GW-BSE Investigations on Spin-Valley Exciton Dynamics in Monolayer Transition Metal Dichalcogenide.
X. Jiang, Q. Zheng, Z. Lan, W. A. Saidi, X. Ren and J. Zhao*
Sci. Adv. , 7, eabf3759, (2021)
Stronger Interlayer Interactions Contribute to Faster Hot Carrier Cooling of Bilayer Graphene under Pressure.
K. Ni, J. Du, J. Yang, S. Xu, X. Cong, N. Shu, K. Zhang, A. Wang, F. Wang, L. Ge, J. Zhao , Y. Qu, K. S. Novoselov, P. Tan, F. Su* and Y. Zhu*
Phys. Rev. Lett. , 126, 027402, (2021)
Visible-light overall water splitting on g-C3N4 decorated by subnanometer oxide clusters.
N. Liu, S. Zhou* and J. Zhao
Mater. Today Phys. , 16, 100312, (2021)
Dynamics of Photoexcited Small Polarons in Transition Metal Oxides
L. Zhang, W. Chu, C. Zhao, Q. Zheng*, O. V. Prezhdo and J. Zhao
J. Phys. Chem. Lett. , in press (2021)
New theoretical insights into the photoinduced carrier transfer dynamics in WS2/WSe2 van der Waals heterostructures
H. Zeng, X. Liu, H. Zhang and X. Cheng
Phys. Chem. Chem. Phys., 23 694, (2021)
A New Nitrogen Fixation Strategy: Direct Formation of N2- Excited State on Metal-Free Photocatalyst
X. Niu, D. Sun, L. Shi, X. Bai, Q. Li, X. Li and J. Wang*
J. Mater. Chem. A., in press (2021)
Interlayer Polarization Explains Slow Charge Recombination in Two-Dimensional Halide Perovskites by Nonadiabatic Molecular Dynamics Simulation.
J. Su, Q. Zheng, Y. Shi*, and J. Zhao*
J. Phys. Chem. Lett. , 11, 9032, (2020)
Arranging strategies for A-site cations: impact on the stability and carrier migration of hybrid perovskite materials.
W. Jian, R. Jia, H. Zhang, and F. Bai*
Inorg. Chem. Front., 7, 1741, (2020)
Photogenerated-Carrier Separation and Transfer in Two-Dimensional Janus Transition Metal Dichalcogenides and Graphene van der Waals Sandwich Heterojunction Photovoltaic Cells.
X. Liu, P. Gao, and W. Hu
J. Phys. Chem. Lett. , 11, 4070, (2020)
Halogen modified two-dimensional covalent triazine frameworks as visible-light driven photocatalysts for overall water splitting.
C. Fu, C. Zhao, Q. Zheng, X. Li*, J. Zhao and J. Yang*
Sci. China-Chem. , 63, 1134, (2020)
Tuning the Carrier Lifetime in Black Phosphorene through Family Atom Doping
H. Guo, W. Chu, Q. Zheng and J. Zhao*
J. Phys. Chem. Lett. , 11, 4662, (2020)
Optimization of photocarrier dynamics and activity in phosphorene with intrinsic defects for nitrogen fixation
W. Pei, S. Zhou, J. Zhao, Y. Du and S. Dou
J. Mater. Chem. A , 20570, (2020)
Theoretical Calculation of Hydrogen Generation and Delivery via Photocatalytic Water Splitting in Boron-Carbon-Nitride Nanotube/Metal Cluster Hybrid.
Y. Huang, T. Yang, H. Xu, X. Li, J. Zhao G. Zhang, X. Li*, L. Yang and J. Jiang
ACS Appl. Mater. Interfaces 12, 148684, (2020)
Control of Photocarrier Separation and Recombination at BismuthOxyhalide Interface for Nitrogen Fixation
Y. Zhao, S. Zhou*, J. Zhao, Y. Du, and S. Dou
J. Phys. Chem. Lett. 11, 9304, (2020)
Iodine and Sulfur Vacancy Cooperation Promotes Ultrafast Charge Extraction at MAPbI3/MoS2 Interface.
Y. Shi, O. V. Prezhdo, J. Zhao* and W. A. Saidi*
ACS Energy Lett. , 5, 1346, (2020)
CO2 Photoreduction on Metal Oxide Surface is Driven by Tran-sient Capture of Hot Electrons: Ab initio Quantum Dynamics Simulation.
W. Chu, Q. Zheng, O. V. Prezhdo, J. Zhao*
J. Am. Chem. Soc. , 142, 3214, (2020)
Low-Frequency Lattice Phonons in Halide Perovskites Explain High Defect Tolerance Towards Electron-Hole Recombination.
W. Chu, Q. Zheng, O. V. Prezhdo, J. Zhao* and W. A. Saidi*
Sci. Adv. , 6, eaaw7453, (2020)
Interlayer coupling prolonged the photogenerated carrier lifetime of few layered Bi2OS2 semiconductors
X. Niu, G. Wu, X. Zhang, J. Wang
Nanoscale , 12, 6057, (2020)
Tensile Strain Controlled Photo-Generated Carrier Dynamics at van der Waals Heterostructure Interface
Y. Tian, Q. Zheng,* J. Zhao*
J. Phys. Chem. Lett. , 11, 586, (2020)
Soft Lattice and Defect Covalency Rationalize Tolerance of β-CsPbI3 Perovskite Solar Cells to Native Defects
W. Chu, W. A. Saidi, J. Zhao and O. V. Prezhdo*
Angew. Chem. , 132, 2-9, (2020)
Rational Design and Characterization of Direct Z-Scheme Photocatalyst for Overall Water Splitting from Excited State Dynamics Simulations.
X. Niu, X. Bai, Z. Zhou, and J. Wang*
ACS Catalysis , 11, 19, (2020)
Greatly Enhanced Photoabsorption and Photothermal Conversion of Antimonene Quantum Dots through Spontaneously Partial Oxidation.
X. Niu, Y. Li, Y. Zhang, Z. Zhou, and J. Wang*
ACS Appl. Mater. Interfaces , 11, 19, (2019)
Ab initio nonadiabatic molecular dynamics investigations on the excited carriers in condensed matter systems
Q. Zheng, W. Chu, C. Zhao, L. Zhang, H. Guo, Y. Wang, J. Xiang,and J. Zhao*
WIREs Computational Molecular Science , e1411, (2019)
Isolating Hydrogen from Oxygen in Photocatalytic Water Splitting with Carbon-Quantum-Dot/Carbon-Nitride Hybrid
X.J. Wang, X. Jiang, E. Sharman, L. Yang, X. Y. Li, G. Z. Zhang, J. Zhao , Y. Luo and J. Jiang *
J. Mater. Chem. A , 7, 6143-6148, (2019)
Ultrafast Electron Transfer Dynamics in Lateral Transition-Metal Dichalcogenide Heterostructures
Z. Zheng, Q. Zheng* and J. Zhao*
Electronic Structure , 1, 034001, (2019)
Photogenerated Carrier Dynamics at Anatase/Rutile TiO₂ Interface
Y. Wang, Y. Shi, C. Zhao, Q. Zheng* and J. Zhao*
Phys. Rev. B , 99, 165309, (2019)
Physically Close yet Chemically Separate Reduction and Oxidation Sites in Double-Walled Nanotubes for Photocatalytic Hydrogen Generation
L. Yang, X. Li, Y. Huang, S. Feng, X. Wang, X. Jiang, X. Li, J. Zhao, Y. Luo, G. Zhang*, and J. Jiang
J. Phys. Chem. Lett. , 10, 3739, (2019)
Tailoring Exciton Dynamics of Monolayer Transition Metal Dichalcogenides by Interfacial Electron-Phonon Coupling.
Z. Nie, Y. Shi, S. Qin, Y. Wang, H. Jiang, Q. Zheng, Y. Cui, Y. Meng, F. Song, X. Wang, I. C. E. Turcu, X. Wang, Y. Xu, Y. Shi, J. Zhao*, R. Zhang* and F. Wang*
Communications Physics , 2, 103, (2019)
Dynamics of Single-Molecule Dissociation by Selective Excitation of Molecular Phonons.
C. Chen, L. Kong, Y. Wang, P. Cheng, B. Feng, Q. Zheng, J. Zhao*, L. Chen* and K. Wu
Phys. Rev. Lett. , 123, 246804, (2019)
Suppression of Electron-Hole Recombination by Intrinsic Defects in 2D Monoelemental Material.
L. Zhang, W. Chu, Q. Zheng, A. V. Benderskii, O. V. Prezhdo* and J. Zhao*
J. Phys. Chem. Lett. , 10, 6151-6158, (2019)
Ultrafast dynamics of solvated electrons at anatase TiO₂/H₂O interface
H. Sun, Q. Zheng*, W. Lu, and J. Zhao*
J. Phys.: Condens. Matter , 31, 114004, (2019)
Photocatalytic performance of few-layer graphitic C3N4: enhanced by interlayer coupling
X. Niu, Y. Yi, X. Bai, J. Zhang, Z. Zhou, L. Chu, J. Yang, X. Li
Nanoscale , 11, 4101, (2019)
Highly efficient photogenerated electron transfer at a black phosphorus/indium selenide heterostructure interface from ultrafast dynamics.
X. Niu, Y. Li, Y. Zhang, Q. Zheng, J. Zhao* and J. Wang*
J. Mater. Chem. C , 7, 1864, (2019)
Direct Z-scheme water splitting photocatalyst based on two-dimension van der Waals heterostructure
R. Zhang, L. Zhang, Q. Zheng, P. Gao, J. Zhao* and J. Yang*
J. Phys. Chem. Lett. , 9, 5149, (2018)
Photo-oxidative Degradation and Protection Mechanism of Black Phosphorus: Insights from Ultrafast Dynamics
X. Niu, Y. Li, Y. Zhang, Q. Li, Q. Zhou, J. Zhao* and J. Wang*
J. Phys. Chem. Lett. , 9, 5034, (2018)
Phonon-coupled ultrafast interlayer charge oscillation at van der Waals heterostructure interfaces
Q. Zheng, Y. Xie, Z. Lan, O. Prezhdo, W. A. Saidi, and J. Zhao*
Phys. Rev. B , 97, 205417, (2018)
Tuning solvated electrons by polar-nonpolar oxide heterostructure
Y. Wang, H. Guo, Q. Zheng*, W. A. Saidi, and J. Zhao*
J. Phys. Chem. Lett. , 9, 3049-3056, (2018)
Superatom Molecular Orbitals as an Interfacial Charge Separation State
H. Guo, C. Zhao, Q. Zheng*, Z. Lan, O. V. Prezhdo, W. A. Saidi, and J. Zhao*
J. Phys. Chem. Lett. , 9, 3485-3490, (2018)
Coherent Electron Transfer at the Ag/Graphite Heterojunction Interface
S. Tan, Y. Dai, S. Zhang, L. Liu, J. Zhao* and H. Petek*
Phys. Rev. Lett., 120, 126801, (2018)
Delocalized Impurity Phonon Induced Electron-Hole Recombination in Doped Semiconductors
L. Zhang, Q. Zheng, Y. Xie, Z. Lan, O.V. Prezhdo, W. A. Saidi, and J. Zhao*
Nano Lett., 18, 1592, (2018)
Combining Photocatalytic Hydrogen Generation and Capsule Storage in Graphene Based Sandwich Structures
L. Yang, X. Li, G. Zhang, P. Cui, X. Wang, X. Jiang, J. Zhao, Y. Luo and J. Jiang*
Nat. Commun., 8, 16049, (2017)
Ab Initio Nonadiabatic Molecular Dynamics Investigation on the Dynamics of Photo-Generated Spin Hole Current in Cu Doped MoS₂
C. Zhao, Q. Zheng*, J. Wu and J. Zhao*
Phys. Rev. B, 96, 134308, (2017)
Phonon-assisted Ultrafast Charge Transfer at Van der Waals Heterostructure Interface
Q. Zheng, W. A. Saidi, Y. Xie, Z Lan, O. V. Prezhdo, H. Petek and J. Zhao*
Nano Lett., 17, 6435, (2017)
Ultrafast Dynamics of Photon-Generated Holes at a CH₃OH/TiO₂ Rutile Interface
W. Chu, W. A. Saidi, Q. Zheng*,Y. Xie, Z. Lan, O. V. Prezhdo, H. Petek and J. Zhao*
J. Am. Chem. Soc, 138, 13740, (2016)



PyVaspwfc

PyVaspwfc is a python class for dealing with VASP pseudo-wavefunction file WAVECAR. It can be used to calculate the transition dipole moment, unfold the band structure of the super cell, re-order the band structures et al. The source code can be download at https://github.com/QijingZheng/VaspBandUnfolding . For more information, please contact Dr. Qijing Zheng (zqj@ustc.edu.cn) or Prof. Jin Zhao (zhaojin@ustc.edu.cn)

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