Brown Ethan W, Clark Bryan K, DuBois Jonathan L, Ceperley David M
Department of Physics, University of Illinois at Urbana-Champaign, 1110 West Green Street, Urbana, Illinois 61801-3080, USA and Lawrence Livermore National Lab, 7000 East Avenue, L-415, Livermore, California 94550, USA.
Station Q, Microsoft Research, Santa Barbara, California 93106, USA.
Phys Rev Lett. 2013 Apr 5;110(14):146405. doi: 10.1103/PhysRevLett.110.146405.
We perform calculations of the 3D finite-temperature homogeneous electron gas in the warm-dense regime (r(s) ≡ (3/4πn)(1/3)a(0)(-1) = 1.0-40.0 and Θ ≡ T/T(F) = 0.0625-8.0) using restricted path-integral Monte Carlo simulations. Precise energies, pair correlation functions, and structure factors are obtained. For all densities, we find a significant discrepancy between the ground state parametrized local density approximation and our results around T(F). These results can be used as a benchmark for developing finite-temperature density functionals, as well as input for orbital-free density function theory formulations.
我们使用受限路径积分蒙特卡罗模拟，对温稠密区域（r(s) ≡ (3/4πn)(1/3)a(0)(-1) = 1.0 - 40.0且Θ ≡ T/T(F) = 0.0625 - 8.0）中的三维有限温度均匀电子气进行计算。获得了精确的能量、对关联函数和结构因子。对于所有密度，我们发现基态参数化局域密度近似与我们在T(F)附近的结果之间存在显著差异。这些结果可作为开发有限温度密度泛函的基准，以及无轨道密度函数理论公式的输入。
