2024/03/07 by Ronaldo Rodrigues Pelá, Claudia Draxl, Pela, Ronaldo Rodrigues +1
Engineering · #Advancements in Photolithography Techniques #FOS: Physical sciences #Integrated Circuits and Semiconductor Failure Analysis #Materials Science (cond-mat.mtrl-sci) #Semiconductor materials and devices
paper · pdf · doi:10.48550/arxiv.2403.04351
openalex publication_date 2024/03/07 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28
Currently, many ab initio codes are being prepared for exascale computing. A first and important step is to significantly improve the efficiency of existing implementations by devising better algorithms that can accomplish the same tasks with enhanced scalability. This manuscript addresses this challenge for real-time time-dependent density functional theory in the full-potential all-electron code exciting, with a focus on systems with reduced dimensionality. Following the strategy described here, calculations can run orders of magnitude faster than before. We demonstrate this with the molecules H2 and CO, achieving speedups between 98 to over 50,000. We also present an example where conventional calculations would be particularly costly, namely the inorganic/organic heterostructure of pyridine physisorbed on monolayer MoS2.