Scientific Research

My research focuses on integrating AI methods into materials science to enhance our understanding of condensed matter systems, including insulators, semiconductors, metals, and superconductors. I develop state-of-the-art AI-accelerated first-principles methods to accurately characterize the electronic structure of diverse materials. By combining AI approaches with traditional computational techniques like density functional theory, tight-binding methods, linear response, and non-equilibrium Green's functions, my work bridges fundamental electronic structures with real-world material properties. Below are examples of my current and past research projects.

Publications：

(†Corresponding author，# Co-1st author)

[1] J. Zou, Z. Zhouyin, D. Lin, L. Zhang, S. Hou, and Q. Gu†, Deep Learning Accelerated Quantum Transport Simulations in Nanoelectronics: From Break Junctions to Field-Effect Transistors, arXiv:2411.08800 (2024).

[2]Q. Gu†, S. K. Pandey and Z, Zhouyin, Deep Neural Network for Phonon-Assisted Optical Spectra in Semiconductors, arXiv:2502.00798 (2025).

[3]Q. Gu†, Z. Zhouyin, S. K. Pandey, P. Zhang, L. Zhang, and W. E, Deep learning tight-binding approach for large-scale electronic simulations at finite temperatures with ab initio accuracy, Nat Commun 15, 6772 (2024). 

[4]Z. Zhouyin, Z. Gan, S. K. Pandey, L. Zhang, and Q. Gu†, Learning Local Equivariant Representations for Quantum Operators, in The Thirteenth International Conference on Learning Representations (ICLR) 2024. https://openreview.net/forum?id=kpq3IIjUD3

[5]H. Rong#, Q. Gu#, et al., Dominant charge density order in TaTe4, Phys. Rev. Lett. 133, 116403 (2024). 

[6] S. K. Pandey, S. Debnath, Z. Zhouyin, and Q. Gu†, Pitfalls of exchange–correlation functionals in description of magnetism: Cautionary tale of the FeRh alloy, Computational Materials Science 248, 113561 (2025).

[7] B. Hu, Y. Peng, X. Liu, Q. Li, Q. Gu, M. J. Krogstad, R. Osborn, T. Honda, J. Feng, and Y. Li, Absence of magnetoelastic deformation in the spin-chain compound CuBr2, Phys. Rev. B 110, 115142 (2024).

[8] Q. Gu, S. K. Pandey, and Y. Lin, Computational Exploration of a Viable Route to Kitaev-Quantum Spin Liquid Phase in OsCl3, arXiv:2304.04257 (2023).  Accepted in Phys. Rev. Res.

[9] Q. Gu†, S. K. Pandey, and R. Tiwari, A computational method to estimate spin-orbital interaction strength in solid state systems, Computational Materials Science 221, 112090 (2023).

[10] S. K. Pandey, Q. Gu, Y. Lin, R. Tiwari, and J. Feng, Emergence of bond-dependent highly anisotropic magnetic interactions in Sr4RhO6: A theoretical study, Phys. Rev. B 107, 115119 (2023).

[11] Q. Gu, L. Zhang, and J. Feng, Neural network representation of electronic structure from ab initio molecular dynamics, Science Bulletin 67, 29 (2022).

[12] X. Zheng#, Q. Gu#, Y. Liu, B. Tong, J.-F. Zhang, C. Zhang, S. Jia, J. Feng, and R.-R. Du, Observation of 1D Fermi arc states in Weyl semimetal TaAs, National Science Review 9, nwab191 (2022).

[13] Z. Shi, Y. Cao, Q. Gu, and J. Feng, Worldline algorithm by oracle-guided variational autoregressive network, Phys. Rev. B 104, 094407 (2021).

[14] X. Zhang#, Q. Gu#, et al., Eightfold fermionic excitation in a charge density wave compound, Phys. Rev. B 102, 035125 (2020).

[15] H. Sun, Z. Shao, T. Luo, Q. Gu, Z. Zhang, S. Li, L. Liu, H. Gedeon, X. Zhang, Q. Bian, J. Feng, J. Wang and M. Pan. Discovery of an unconventional charge modulation on the surface of charge-density-wave material TaTe4, New J. Phys. 22, 083025 (2020).

[16] J. Ma, Q. Gu, Y. Liu, J. Lai, P. Yu, X. Zhuo, Z. Liu, J.-H. Chen, J. Feng, and D. Sun, Nonlinear photoresponse of type-II Weyl semimetals, Nat. Mater. 18, 476 (2019).

[17] Y. Li#, Q. Gu#, et al., Nontrivial superconductivity in topological MoTe2− xSx crystals, Proceedings of the National Academy of Sciences 115, 9503 (2018).

[18] Y. Liu#, Q. Gu#, et al., Raman Signatures of Broken Inversion Symmetry and In-Plane Anisotropy in Type-II Weyl Semimetal Candidate TaIrTe4, Advanced Materials 30, 1706402 (2018).

[19] J. Lai, X. Liu, J. Ma, Q. Wang, K. Zhang, X. Ren, Y. Liu, Q. Gu, X. Zhuo, W. Lu, Y. Wu, Y. Li, J. Feng, S. Zhou, J. Chen, and D. Sun. Anisotropic Broadband Photoresponse of Layered Type-II Weyl Semimetal MoTe2, Advanced Materials 30, 1707152 (2018).

[20] K. Zhang, C. Bao, Q. Gu, X. Ren, H. Zhang, K. Deng, Y. Wu, Y. Li, J. Feng, and S. Zhou, Raman signatures of inversion symmetry breaking and structural phase transition in type-II Weyl semimetal MoTe2, Nature Communications 7, 1 (2016).