132 / 2026-03-31 10:22:24

Hybrid Orbital-Free and Kohn-Sham Density Functional Theory for Warm Dense Matter Simulations

Density Functional Theory,Warm Dense Matter,Electronic structure

激光与脉冲功率技术 > 相关数值模拟与计算技术

Warm dense matter¹ represents an extreme state comprising a matter regime characterized by high temperatures and high pressures. In the warm dense matter regime, electrons are partially degenerate, exhibiting non-negligible quantum effects. Therefore, an adequate quantum-mechanical description of electrons is indispensable. While Kohn-Sham Density Functional Theory (KS-DFT) provides high accuracy, but its computational cost becomes prohibitive at high temperatures as the number of required orbitals increases. Conversely, Orbital-Free DFT (OF-DFT) is computationally efficient but suffers from limited accuracy, particularly in describing inhomogeneous electron systems due to the limit of kinetic energy density functionals and pseudopotential^2,3. By integrating the accuracy of KS-DFT with the efficiency of OF-DFT, we propose a hybrid OF/KS-DFT scheme tailored for warm dense matter simulations. By employing KS orbitals for low-energy states and the OF-DFT method for the higher energy spectrum, our hybrid approach overcomes the intrinsic limitations of OF-DFT while maintaining computational efficiency. Preliminary results demonstrate that this method achieves KS-level accuracy at a significantly reduced cost, offering a promising method for the simulation of large-scale warm dense matter systems.



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[3] Q. Xu, C. Ma, W. Mi, Y. Wang, and Y. Ma, WIREs Comput. Mol. Sci. 14, e1724 (2024).