发表机构
University of Regensburg; Halle-Berlin-Regensburg Cluster of Excellence CCE, University of Regensburg（雷根斯堡大学; 哈勒-柏林-雷根斯堡卓越集群 (CCE), 雷根斯堡大学）
机构由 AI 辅助整理，请以论文原文为准。AI 中文总结
本文提出高效GW-BSE框架，实现4616原子纳米石墨烯吸收光谱计算，为大尺寸无序体系光学性质常规计算开辟路径。
AI 中文摘要
频率相关的光吸收与发射决定了物质的颜色，支撑着从太阳能电池到发光二极管等各类现代技术。从第一性原理预测光学性质仍是一项计算挑战，尤其针对大尺寸无序体系。GW加贝特-萨尔佩特方程（GW-BSE）方法具备光学性质预测的准确性，但常规实现方式随体系尺寸增大计算成本急剧升高。本文提出一种结合实时间传播、原子中心基组与局部优化实空间恒等分解的GW-BSE框架，每一步传播的计算成本随体系尺寸呈二次方缩放，大致等价于半局域泛函密度泛函计算中一次自洽场迭代的成本。该计算效率使我们得以计算含4616个原子的纳米石墨烯的吸收光谱，为大尺寸无序体系光学性质的常规计算开辟了路径。
英文摘要
The frequency-dependent absorption and emission of light determine the colors of matter and underpin today's technologies, from solar cells to light-emitting diodes. Predicting optical properties from first principles remains a computational challenge, especially for large and disordered systems. The $GW$ plus Bethe-Salpeter equation ($GW$-BSE) approach provides predictive accuracy for optical properties, but conventional implementations become costly as system size grows. Here, we present a $GW$-BSE framework combining real-time propagation, atom-centered basis sets, and a locally optimized real-space resolution of the identity. The cost of each propagation step scales quadratically with system size and roughly equals the cost of one self-consistent-field iteration in a density-functional calculation with a semilocal functional. This computational efficiency allows us to calculate the absorption spectrum of a nanographene containing 4616 atoms and opens a path toward routine calculations of optical properties for large disordered systems.
