三维电子气的基态动力学、相互作用和总能量的基准量子蒙特卡罗计算
Benchmark Quantum Monte Carlo calculations of the ground-state kinetic, interaction, and total energy of the three-dimensional electron gas
摘要：
我们报告变分和扩散量子蒙特卡罗基态能量的三维电子气使用模型周期性库仑相互作用和回流修正N=54，102，178，和226电子。我们删除有限尺寸的影响外推，我们发现较低的能量比以前报道的。使用Hellman-Feynman算子采样方法在Phys. Rev. Lett. 99，126406（2007），我们精确地计算，在固定节点近似，单独的动力学和相互作用的总基态能量的贡献。从原始斯莱特行列式节点和回流位移节点得到的相互作用能之间的差异被发现是相当大的比相应的动能之间的差异。
英文摘要：
We report variational and diffusion Quantum Monte Carlo ground-state energies of the three-dimensional electron gas using a model periodic Coulomb interaction and backflow corrections for N=54, 102, 178, and 226 electrons. We remove finite-size effects by extrapolation and we find lower energies than previously reported. Using the Hellman-Feynman operator sampling method introduced in Phys. Rev. Lett. 99, 126406 (2007), we compute accurately, within the fixed-node pproximation, the separate kinetic and interaction contributions to the total ground-state energy. The difference between the interaction energies obtained from the original Slater-determinant nodes and the backflow-displaced nodes is found to be considerably larger than the difference between the corresponding kinetic energies.
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