1. Speeding up all-electron real-time TDDFT demonstrated by the exciting package.
- Author
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Pela, Ronaldo Rodrigues and Draxl, Claudia
- Subjects
- *
TIME-dependent density functional theory , *CARBON dioxide , *PYRIDINE , *MONOMOLECULAR films , *MOLECULES - Abstract
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 algorithms that perform better also on a single-core level. 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 H 2 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 MoS 2. [ABSTRACT FROM AUTHOR]
- Published
- 2024
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