Publications论文

Location of the liquid-vapor critical point in aluminum

Xuyang Long, Kai Luo^†

Physical Review B 113, 174106 (2026)

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Pressure dependence of liquid iron viscosity from machine-learning molecular dynamics

Kai Luo^†, Xuyang Long, and R.E. Cohen

Geochemistry, Geophysics, Geosystems, 27 (4), e2025GC012684 (2026)

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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 312, 109596 (2025)

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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)

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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)

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First-principles thermal equation of state of fcc iridium

Kai Luo^†, Ruifeng Lu, RE Cohen

Physical Review B 107, 014106 (2023)

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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)

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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)

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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)

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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)

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Local pressure for inhomogeneous fluids

James Dufty^†, Jeffrey Wrighton, Kai Luo

AIChE Journal 67 (10), e17323 (2021)

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Generalized hydrodynamics revisited

James Dufty, Kai Luo^†, Jeffrey Wrighton

Physical Review Research 2 (2), 023036 (2020)

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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)

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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)

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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)

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Trivial constraints on orbital-free kinetic energy density functionals

Kai Luo^†, S. B. Trickey^†

Chemical Physics Letters 695, 190-193 (2018)

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