论文标题
Turbomagnon-使用Liouville-Lanczos方法来模拟自旋波光谱的代码
turboMagnon -- A code for the simulation of spin-wave spectra using the Liouville-Lanczos approach to time-dependent density-functional perturbation theory
论文作者
论文摘要
我们介绍了Turbomagnon，这是Liouville-Lanczos方法的实现，用于线性化的时间依赖性密度功能理论，旨在模拟固态材料中的自旋波光谱。该代码基于非共线自旋偏振框架和自谐式旋转轨道耦合的包含，从而可以对复杂的磁激发进行建模。旋转敏感性矩阵是使用兰开斯递归算法计算的，该算法以两种口味实现 - 非温米特人和伪 - 温米特元素。 Turbomagnon是根据GPL的条款分发的开源软件，作为量子意式浓缩咖啡的组成部分。与其他组件一样，Turbomagnon被优化，可以使用本机数学库（Lapack和FFTW）和在MPI顶部建造的自定义并行层的层次结构在大规模并行体系结构上运行。通过计算CRI $ _3 $单层的木剂分散体来显示代码的有效性，并讨论了自旋轨道耦合的重要性。
We introduce turboMagnon, an implementation of the Liouville-Lanczos approach to linearized time-dependent density-functional theory, designed to simulate spin-wave spectra in solid-state materials. The code is based on the noncollinear spin-polarized framework and the self-consistent inclusion of spin-orbit coupling that allow to model complex magnetic excitations. The spin susceptibility matrix is computed using the Lanczos recursion algorithm that is implemented in two flavors - the non-Hermitian and the pseudo-Hermitian one. turboMagnon is open-source software distributed under the terms of the GPL as a component of Quantum ESPRESSO. As with other components, turboMagnon is optimized to run on massively parallel architectures using native mathematical libraries (LAPACK and FFTW) and a hierarchy of custom parallelization layers built on top of MPI. The effectiveness of the code is showcased by computing magnon dispersions for the CrI$_3$ monolayer, and the importance of the spin-orbit coupling is discussed.
