Our work spans multiple levels of electronic structure theory and materials under extreme thermodynamic conditions.
Approximate electronic structure without orbitals, enabling large-scale first-principles simulations while balancing accuracy and cost.
Orbital-free DFT replaces the Kohn–Sham orbital framework with kinetic-energy density functionals. Our group develops and tests noninteracting kinetic energy approximations—from simple GGAs to free-energy functionals—for atoms, molecules, and condensed matter, including warm dense regimes.
Conventional KS-DFT with careful numerical convergence—pseudopotentials, basis sets, and k-point grids—across chemical space.
We apply KS-DFT to materials spanning nearly the full periodic table. Direct minimization on the complex Stiefel manifold and related algorithms improve robustness for finite and extended systems. Reliable thermodynamics demands rigorous tests of numerical parameters at each thermodynamic condition.
One- and two-body density matrix methods that go beyond standard DFT when electronic correlations matter.
When orbital-free or KS-DFT approximations are insufficient, we explore one-body reduced density matrix functional theory (1-RDMFT) and two-body density matrix approaches. These frameworks target problems where fermionic many-body character is essential and a controlled accuracy–cost trade-off is required.
Materials from absolute zero to billion-Kelvin regimes and from ambient pressure to thousands of GPa.
Electronic interactions remain crucial under extreme temperatures and pressures found in planetary interiors and high-energy-density experiments. We study equations of state, transport, and related properties, combining electronic-structure methods with molecular dynamics where needed—including machine-learning potentials trained on first-principles data.