You can find my publications on GoogleScholar | Web of Science | ORCID.

Note: † denotes corresponding author, and * denotes co-first author (meaning contributed equally to the work).

After Joining NJUST

  1. Direct minimization on the complex Stiefel manifold in Kohn-Sham density functional theory for finite and extended systems, Kai Luo†, Tingguang Wang, and Xinguo Ren, Computer Physics Communications xx(xx), xxx-xxx (2025) [rebuttal [reply1] [reply2] [reply3]

  1. Semilocal Kinetic Energy Density Functionals on Atoms and Diatoms, Tingwei Wang, Kai Luo†, and Ruifeng Lu, Journal of Chemical Theory and Computation 20 (12), 5176-5187 (2024) [bibtex] [PDF]

  2. Orbital-free density functional theory: An attractive electronic structure method for large-scale first-principles simulations, Wenhui Mi†, Kai Luo†, SB Trickey†, Michele Pavanello †, Chemical Reviews 123 (21), 12039-12104 (2023) [bibtex] [PDF]

  3. First-principles thermal equation of state of fcc iridium, Kai Luo†, Ruifeng Lu, RE Cohen, Physical Review B 107, 014106 (2023) [bibtex] [PDF]

  4. Giant bipolar unidirectional photomagnetoresistance, Yucheng Jiang*†, Anpeng He*, Kai Luo*, Jinlei Zhang, Guozhen Liu, Run Zhao, Qing Zhang, Zhuo Wang, Chen Zhao, Lin Wang, Yaping Qi, Ju Gao, Kian Ping Loh, Andrew TS Wee, Cheng-Wei Qiu †, Proceedings of the National Academy of Sciences 119 (27) e2115939119 (2023) [bibtex] [PDF]

  5. Ultrahigh-pressure disordered eight-coordinated phase of Mg2GeO4: Analogue for super-Earth mantles, Rajkrishna Dutta†, Sally June Tracy, Ronald E Cohen, Francesca Miozzi, Kai Luo, Jing Yang, Pamela C Burnley, Dean Smith, Yue Meng, Stella Chariton, Vitali B Prakapenka, Thomas S Duffy, Proceedings of the National Academy of Sciences 119(8), e2114424119. (2022) [bibtex] [PDF]

  6. Thermal conductivity of Fe-Si alloys and thermal stratification in Earth’s core, Youjun Zhang*, Kai Luo *, Mingqiang Hou*, Peter Driscoll, Nilesh P Salke, Ján Minár, Vitali B Prakapenka, Eran Greenberg, Russell J Hemley†, RE Cohen†, Jung-Fu Lin † Proceedings of the National Academy of Sciences 119(1), e2119001119 (2022) [bibtex] [PDF]

Before Joining NJUST

  1. Local pressure for inhomogeneous fluids, James Dufty†, Jeffrey Wrighton, Kai Luo AIChE Journal 67 (10), e17323 (2021) [bibtex] [PDF]

  2. Two-temperature warm dense hydrogen as a test of quantum protons driven by orbital-free density functional theory electronic forces, Dongdong Kang†, Kai Luo, Keith Runge, Samuel B Trickey Matter and Radiation at Extremes 5 (6), 064403 (2020) [bibtex] [PDF]

  3. Generalized hydrodynamics revisited, James Dufty, Kai Luo†, Jeffrey Wrighton Physical Review Research 2 (2), 023036 (2020) [bibtex] [PDF] [Supp. PDF]

  4. Towards accurate orbital-free simulations: A generalized gradient approximation for the noninteracting free energy density functional, Kai Luo†, Valentin V. Karasiev†, and Samuel B. Trickey† Physical Review B 101 (7), 075116 (2020) [bibtex] [PDF] [Supp. PDF]

  5. A simple generalized gradient approximation for the noninteracting kinetic energy density functional, Kai Luo†, Valentin V. Karasiev†, and Samuel B. Trickey† Physical Review B 98, 041111(R) (2018) [bibtex] [PDF] [Supp. PDF]

  6. Density response from kinetic theory and time-dependent density-functional theory for matter under extreme conditions, James Dufty, Kai Luo†, and S. B. Trickey Physical Review E 98, 033203 (2018) [bibtex] [PDF]

  7. Trivial constraints on orbital-free kinetic energy density functionals Kai Luo†, S. B. Trickey † Chemical Physics Letters 695, 190-193 (2018) [bibtex] [PDF]