We are focused on leveraging computational power to solve problems where electronic interactions are crucial. Due to the computational challenges posed by the complex many-body fermionic nature of electrons, these problems must be approached approximately. The chosen level of theory must balance accuracy with the feasibility of completing the task within a reasonable timeframe and resource constraints.
Our theoretical approaches span various levels of accuracy, including
- orbital-free density functional theory,
- conventional Kohn-Sham density functional theory,
- one-body reduced density matrix functional theory,
- two-body density matrix functional theory.
We work with materials composed of nearly all stable atoms from the periodic table, under a wide range of thermodynamic conditions—from absolute zero up to 1,000,000,000 Kelvin, and from 0 GPa to thousands of GPa in pressure. Each temperature requires rigorous numerical testing to ensure convergence, necessitating expertise in pseudopotentials, basis sets, and k-point grids within our group.