论文标题
RESSACK：衍生有效材料模型的AB启动工具
RESPACK: An ab initio tool for derivation of effective low-energy model of material
论文作者
论文摘要
RespAck是一种用于评估材料相互作用参数的第一原理计算软件，并且能够根据随机相位近似和相关的光学特性以及频率依赖性的电子交互参数来计算最大局部局部的Wannier函数，响应函数。 RespAck使用带有平面波基集的规范支持的伪电位从带计算代码接收其输入数据。为XTAPP和Quantum Espresso准备了将带结构结果转换为RESPACK输入的自动生成脚本。设计用于指定RESSACK计算条件的输入文件是为了追求简单性，并以fortran Namelist格式给出。 RESSACK使用OpenMP和MPI支持混合平行化，并且可以处理计算单元中几百个原子在内的大型系统。
RESPACK is a first-principles calculation software for evaluating the interaction parameters of materials and is able to calculate maximally localized Wannier functions, response functions based on the random phase approximation and related optical properties, and frequency-dependent electronic interaction parameters. RESPACK receives its input data from a band-calculation code using norm-conserving pseudopotentials with plane-wave basis sets. Automatic generation scripts that convert the band-structure results to the RESPACK inputs are prepared for xTAPP and Quantum ESPRESSO. An input file for specifying the RESPACK calculation conditions is designed pursuing simplicity and is given in the Fortran namelist format. RESPACK supports hybrid parallelization using OpenMP and MPI and can treat large systems including a few hundred atoms in the calculation cell.
