SALMON：用于光学和纳米科学的可扩展从头算光物质模拟器
SALMON: Scalable Ab-initio Light-Matter simulator for Optics and Nanoscience
摘要：
SALMON（Scalable Ab-initio Light-Matter simulator for Optics and Nanoscience，http://salmon-tddft.jp）是一个基于第一性原理时间依赖密度泛函理论的分子、纳米结构和晶体固体的电子动力学和光学性质模拟软件包。该软件的核心部分是实时，实空间计算的电子动力学在分子和固体诱导的外部电场解决时间相关的科恩-沙姆方程。利用弱瞬时扰动场，确定了孤立系的极化率和光致伸缩等线性响应特性以及周期系的介电函数。利用激光脉冲，在时域内研究了超快电子响应，这种响应在电场强度上可能是高度非线性的。激光脉冲在大块固体和薄膜中的传播也可以包括在模拟中，通过使用描述电磁场的时间演化的麦克斯韦方程在许多微观单位单元中耦合电子动力学。该程序被有效地并行化，以便它可以描述包括多达几千个原子的大系统中的电子动力学。本文件概述了该软件包的能力，显示了几个示例计算。
英文摘要：
SALMON (Scalable Ab-initio Light-Matter simulator for Optics and Nanoscience, http://salmon-tddft.jp) is a software package for the simulation of electron dynamics and optical properties of molecules, nanostructures, and crystalline solids based on first-principles time-dependent density functional theory. The core part of the software is the real-time, real-space calculation of the electron dynamics induced in molecules and solids by an external electric field solving the time-dependent Kohn-Sham equation. Using a weak instantaneous perturbing field, linear response properties such as polarizabilities and photoabsorptions in isolated systems and dielectric functions in periodic systems are determined. Using an optical laser pulse, the ultrafast electronic response that may be highly nonlinear in the field strength is investigated in time domain. The propagation of the laser pulse in bulk solids and thin films can also be included in the simulation via coupling the electron dynamics in many microscopic unit cells using Maxwell's equations describing the time evolution of the electromagnetic fields. The code is efficiently parallelized so that it may describe the electron dynamics in large systems including up to a few thousand atoms. The present paper provides an overview of the capabilities of the software package showing several sample calculations.
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