Luo's Theory Lab罗凯理论实验室
Electronic structure theory under extreme conditions
We develop and apply orbital-free DFT, Kohn–Sham DFT, and reduced density matrix methods to materials across vast ranges of temperature and pressure.
Mission使命
Accuracy where electronic interactions matter
We leverage computational power to solve problems dominated by electronic interactions. Because of the many-body fermionic nature of electrons, these problems must be approached approximately—choosing a level of theory that balances accuracy with feasible time and resources.
About the lab关于实验室Research研究
Themes that define the group
Orbital-free density functional theory
Approximate electronic structure without orbitals, enabling large-scale first-principles simulations while balancing accuracy and cost.
Explore research了解研究Kohn–Sham density functional theory
Conventional KS-DFT with careful numerical convergence—pseudopotentials, basis sets, and k-point grids—across chemical space.
Explore research了解研究Reduced density matrix functional theory
One- and two-body density matrix methods that go beyond standard DFT when electronic correlations matter.
Explore research了解研究Extreme conditions and warm dense matter
Materials from absolute zero to billion-Kelvin regimes and from ambient pressure to thousands of GPa.
Explore research了解研究People成员
Current group
Publications论文
Selected recent work
-
Location of the liquid-vapor critical point in aluminum
Physical Review B 113, 174106 (2026)
-
Pressure dependence of liquid iron viscosity from machine-learning molecular dynamics
Geochemistry, Geophysics, Geosystems, 27 (4), e2025GC012684 (2026)
-
Computer Physics Communications 312, 109596 (2025)
-
Semilocal Kinetic Energy Density Functionals on Atoms and Diatoms
Journal of Chemical Theory and Computation 20 (12), 5176-5187 (2024)
Teaching教学
Mathematical methods in physics
Course materials for 数学物理方法, including Fall 2024 lectures and homework.
Teaching hub →教学主页 →Blog博客
Notes from the lab
Software install diaries and computational workflow notes for scientific codes.
Read the blog →阅读博客 →