21 / 2026-03-03 22:23:17

Role of exact exchange and non-local pseudopotentials on the electrical conductivity of lithium under extreme conditions

Density Functional Theory,Warm Dense Matter,Kubo-Greenwood Formula,Electrical Conductivity

高压物理与材料科学 > 静高压物理与材料科学

Accurate prediction of transport coefficients is crucial for understanding matter in the warm dense matter regime, directly impacting our understanding of evolution of giant planets and the accurate simulation of inertial confinement fusion. Density functional theory (DFT), combined with the Kubo-Greenwood formula, is widely used to calculate the transport coefficients of electrons, including electrical conductivity. The choice of exchange-correlation (XC) functional critically influences the description of electronic structure, thus impacting the accuracy of conductivity predictions. In this work, we compare the performance of Perdew-Burke-Ernzerhof (PBE) and Heyd-Scuseria-Ernzerhof (HSE06) XC functionals in warm dense lithium (2000 to 7200 K, 27 to 173 GPa). All DFT calculations are carried out using ABACUS. Our results demonstrate PBE yields better agreement with dc electrical conductivity data in lithium than HSE06. In addition, we validate the reliability of non-local pseudopotental correction on warm dense lithium, which is only examined on aluminium in previous works.