Nguyen-Truong Hieu T
Theoretical Physics Research Group, Advanced Institute of Materials Science, Ton Duc Thang University, Ho Chi Minh City, Vietnam. Faculty of Applied Sciences, Ton Duc Thang University, Ho Chi Minh City, Vietnam.
J Phys Condens Matter. 2018 Apr 18;30(15):155101. doi: 10.1088/1361-648X/aab40a. Epub 2018 Mar 5.
We improve the Mermin-Penn algorithm (MPA) for determining the energy loss function (ELF) within the dielectric formalism. The present algorithm is applicable not only to real metals, but also to materials that have an energy gap in the excitation spectrum. Applying the improved MPA to liquid water, we show that the present algorithm is able to address the ELF overestimation at the energy gap, and the calculated results are in good agreement with experimental data.
我们改进了用于在介电形式体系内确定能量损失函数(ELF)的默明 - 彭算法(MPA)。当前算法不仅适用于实际金属,还适用于在激发光谱中存在能隙的材料。将改进后的MPA应用于液态水,我们表明当前算法能够解决能隙处ELF的高估问题,并且计算结果与实验数据吻合良好。