论文标题
惠普 - 使用密度函数扰动理论计算哈伯德参数的代码
HP -- A code for the calculation of Hubbard parameters using density-functional perturbation theory
论文作者
论文摘要
我们介绍了HP，即密度功能扰动理论的实现，旨在计算DFT+$ U $和DFT+$ u $+$+$ v $的框架中的Hubbard参数（现场$ U $和Inter Site $ V $）。该代码不需要使用传统线性响应方法的计算昂贵的超级电池；取而代之的是，单位细胞与单色扰动一起使用，可显着降低确定哈伯德参数的计算成本。 HP是根据GPL条款分配的开源软件，作为量子意式浓缩咖啡的组成部分。与其他组件一样，HP被优化，可以在各种不同平台上运行，从笔记本电脑到大量并行体系结构，使用本机数学库（Lapack和FFTW）以及在MPI顶部建造的自定义并行层的层次结构。 The effectiveness of the code is showcased by computing Hubbard parameters self-consistently for the phospho-olivine Li$_x$Mn$_{1/2}$Fe$_{1/2}$PO$_4$ ($x=0, 1/2, 1$) and by highlighting the accuracy of predictions of the geometry and Li intercalation voltages.
We introduce HP, an implementation of density-functional perturbation theory, designed to compute Hubbard parameters (on-site $U$ and inter-site $V$) in the framework of DFT+$U$ and DFT+$U$+$V$. The code does not require the use of computationally expensive supercells of the traditional linear-response approach; instead, unit cells are used with monochromatic perturbations that significantly reduce the computational cost of determining Hubbard parameters. HP is an open-source software distributed under the terms of the GPL as a component of Quantum ESPRESSO. As with other components, HP is optimized to run on a variety of different platforms, from laptops to massively parallel architectures, using native mathematical libraries (LAPACK and FFTW) and a hierarchy of custom parallelization layers built on top of MPI. The effectiveness of the code is showcased by computing Hubbard parameters self-consistently for the phospho-olivine Li$_x$Mn$_{1/2}$Fe$_{1/2}$PO$_4$ ($x=0, 1/2, 1$) and by highlighting the accuracy of predictions of the geometry and Li intercalation voltages.
