I am a Postdoc Researcher at UC, Riverside. My research focuses on the derivation, development, and implementation of efficient computational methods for condensed matter physics. I am one of the main developers of the VG-rtTDDFTB, ATLAS and ARES packages for large-scale simulations at the DFT level.
Email: qiangx(at)ucr.edu

Research Interests

My research focuses on the development of novel theoretical and computational method for mesoscale condensed matter physics:

• Orbital-free density functional theory (OFDFT);
• Velocity-gauge real-time time-dependent density fucntional tight-binding (VG-rtTDDFTB);
• Real-space pseudopotential electronic structure calculation package (ARES);
• Core-level binding energies calculation method.
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Developed Packages

• VG-rtTDDFTB: Velocity-Gauge Real-Time Time-Dependent Density Fucntional Tight-Binding for large-scale electron dynamics (1000+ atoms and ~10 ps excited dynamics).
• ARES : Ab initio Real-Space Electronic Structures calculation method (1-10k atoms).
• ATLAS: Ab initio orbiTaL-free density functionAl theory Software (1-100 million atoms).
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Selected Publications

• 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)

• 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)

• Pengye Liu^a, Quan Zhuang^a, Qiang Xu^a, Tian Cui^†, and Zhao Liu^†, “Mechanism of high temperature superconductivity in compressed H₂-molecular-type hydride”, Sci. Adv., 11, eadt9411 (2025)

• 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)

• 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)

• 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)

• 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)

• 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)

• Qiang Xu^a, Sheng Wang^a, 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)