Dr. Qiang Xu

Dr. Qiang Xu

PhD in Physics

Publications

    Corresponding Author†; These authors contributed equallya [Google Scholar]

    2025
  1. Yongshuo Chen, Cheng Ma, Boning Cui, Tian Cui, Wenhui Mi†, Qiang Xu†, Yanchao Wang†, Yanming Ma, "Fast and stable tight-binding framework for nonlocal kinetic energy density functional reconstruction in orbital-free density functional calculations", Phys. Rev. B, Accpeted (2025)

  2. Pengye Liua, Quan Zhuanga, Qiang Xua, Zhao Liu†, and Tian Cui†, "Mechanism of high temperature superconductivity in compressed H2-molecular-type hydride", Sci. Adv., Accepted (2025)

  3. Lantian Xue, Chennan Song, Miaomiao Jian†, Qiang Xu†, Yuhao Fu, Pengyue Gao†, Yu Xie, "Electronic structure and carrier mobility of BSb nanotubes", Chin. Phys. B, 34, 037304 (2025)

  4. Mahmut S. Okyay, Min Choi, Qiang Xu, Adrian P. Dieguez, Mauro D. Ben, Khaled Z. Ibrahim, and Bryan M. Wong†, "Unconventional nonlinear hall effects in insulating twisted multilayers", npj 2D Mater. Appl., 9, 1 (2025)

    5. 2024
  5. Pengye Liu, Qiang Xu, Zhao Liu†, Tian Cui†, "Superconducting and Superionic Behaviors of Unusual sp3-hybridized Hydrogen in H5-regular Tetrahedral under High Pressure", Submitted, (2024)

  6. Yuanqi Jiang†, Qiang Xu, Jian Lv, Ping Peng, "The origin of the anomalous expansion of the first peak of RDF during the rapid solidification of metal tantalum", Submitted, (2024)

  7. Chongqing Yanga, Jianfang Liua, Rebecca S. H. Khoo, Maged Abdelsamie, Miao Qi, He Li, Haiyan Mao, Sydney Hemenway, Qiang Xu, Yunfei Wang, Beihang Yu, Xinxin Liu, Liana M. Klivansky, Xiaodan Gu, Chenhui Zhu, Jeffrey A. Reimer, Ganglong Cui, Carolin M. Sutter-Fella, Jian Zhang, Gang Ren, and Yi Liu†, "Bridging solid-state and solution-phase topochemical polymerization for high-precision polymer nanofibers", Submitted, (2024)

  8. Qiang Xu†, Daniel Weinberg, Mahmut S. Okyay, Min Choi, Mauro D. Ben, and Bryan M. Wong†, "Photoinduced electron-nuclear dynamics of fullerene and its monolayer networks in solvated environments", J. Am. Chem. Soc., 146, 51, 35313-35320 (2024)

  9. Lantian Xue, Qiang Xu†, Cheng Ma, Wenhui Mi, Yanchao Wang, Yu Xie†, and Yanming Ma†, "Accelerating ab initio real-space electronic structure calculations for low-dimensional materials using an atom-sphere grid truncation method", Phys. Rev. B, 110, 155157 (2024)

  10. [Editors' Suggestion] Cheng Ma, Min Chen, Yu Xie, Qiang Xu†, Wenhui Mi†, Yanchao Wang†, and Yanming Ma†, "Nonlocal free-energy density functional for a broad range of warm dense matter simulations", Phys. Rev. B, 110, 085113 (2024)

  11. Liping Liu, Qiang Xu, Leonardo dos A. Cunha, Hongliang Xin, Martin Head-Gordon, and Jin Qian†, "Real-space pseudopotential method for the calculation of third-row elements X-ray photoelectron spectroscopic signatures", J. Chem. Theory Comput., 20, 14, 6134-6143 (2024)

  12. Qiang Xu, Cheng Ma, Wenhui Mi†, Yanchao Wang†, and Yanming Ma†, "Recent advancements and challenges in orbital-free density functional theory", WIREs: Comput. Mol. Sci., e1724 (2024)

  13. Cheng Ma, Qiang Xu, Wenhui Mi†, Yanchao Wang†, and Yanming Ma†, "Nonlocal pseudopotential energy density functional for semiconductors", Phys. Rev. B, 109, 075144 (2024)

    14. 2023
  14. [Cover] Qiang Xu, Mauro D. Ben, Mahmut S. Okyay, Min Choi, Khaled Z. Ibrahim, and Bryan M. Wong†, "Velocity-gauge real-time time-dependent density functional tight-binding for large-scale condensed matter systems", J. Chem. Theory Comput., 19, 22, 7989-7997 (2023)

  15. Drew M. Glennaa, Asmita Janaa, Qiang Xu, Yixiao Wang, Yuqing Meng, Yingchao Yang, Manish Neupane, Lucun Wang, Haiyan Zhao†, Jin Qian†, and Seth W. Snyder†, "Carbon capture: theoretical guidelines for activated carbon-based CO2 adsorption material evaluation", J. Phys. Chem. Lett., 14, 47, 10693-10699 (2023)

  16. [Won't cooperate anymore] Shane W. Devlina, Sasawat Jamnucha, Qiang Xu, Amanda A. Chen, Jin Qian†, Tod A. Pascal†, and Richard J. Saykally†, "Agglomeration drives the reversed fractionation of aqueous carbonate and bicarbonate at the air–water interface", J. Am. Chem. Soc., 145, 41, 22384-22393 (2023)

    17. 2022
  17. Hongxia Haoa,†, Luis R. Pestanaa,†, Jin Qiana,†, Meili Liu, Qiang Xu, and Teresa Head-Gordon†, "Chemical transformations and transport phenomena at interfaces", WIREs: Comput. Mol. Sci., e1639 (2022)

  18. Qiang Xu, David Prendergast, and Jin Qian†, "Real-space pseudopotential method for the calculation of 1s core-level binding energies", J. Chem. Theory Comput., 18, 9, 5471-5478 (2022)

  19. Qiang Xu, Cheng Ma, Wenhui Mi, Yanchao Wang†, and Yanming Ma, "Nonlocal pseudopotential energy density functional for orbital-free density functional theory", Nat. Commun., 13, 1385 (2022)

    20. 2020
  20. Qiang Xu, Jian Lv, Yanchao Wang†, and Yanming Ma†, "Nonlocal kinetic energy density functionals for isolated systems obtained via local density approximation kernels", Phys. Rev. B, 101, 045110 (2020)

    21. 2019
  21. Qiang Xu, Yanchao Wang†, and Yanming Ma†, "Nonlocal kinetic energy density functional via line integrals and its application to orbital-free density functional theory", Phys. Rev. B, 100, 205132 (2019)

  22. Qiang Xua, Sheng Wanga, Lantian Xue, Xuecheng Shao, Pengyue Gao, Jian Lv, Yanchao Wang†, and Yanming Ma†, "Ab initio electronic structure calculations using a real-space Chebyshev-filtered subspace iteration method", J. Phys.: Condens. Matter, 31, 455901 (2019)

    23. 2018
  23. Xuecheng Shao, Qiang Xu, Sheng Wang, Jian Lv, Yanchao Wang†, and Yanming Ma†, "Large-scale ab initio simulations for periodic system", Comput. Phys. Commun., 233, 78-83 (2018)

    24. 2016
  24. Xuecheng Shao, Wenhui Mi, Qiang Xu, Yanchao Wang†, and Yanming Ma†, "O(NlogN) scaling method to evaluate the ion–electron potential of crystalline solids", J. Chem. Phys., 145, 184110 (2016)

  25. Yuanyuan Zhou, Qiang Xu, Chunye Zhu, Qian Li, Hanyu Liu, Hui Wang†, and John S. Tse†, "Predicted lithium–iron compounds under high pressure", RSC Adv., 6, 66721-66728 (2016)