{"title":"Speeding up all-electron real-time TDDFT demonstrated by the exciting package","authors":"Ronaldo Rodrigues Pela , Claudia Draxl","doi":"10.1016/j.cpc.2024.109292","DOIUrl":null,"url":null,"abstract":"<div><p>Currently, many <em>ab initio</em> 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 <span>exciting</span>, 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<sub>2</sub> 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<sub>2</sub>.</p></div>","PeriodicalId":285,"journal":{"name":"Computer Physics Communications","volume":null,"pages":null},"PeriodicalIF":7.2000,"publicationDate":"2024-06-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Computer Physics Communications","FirstCategoryId":"101","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S0010465524002157","RegionNum":2,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q1","JCRName":"COMPUTER SCIENCE, INTERDISCIPLINARY APPLICATIONS","Score":null,"Total":0}
引用次数: 0
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 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.
期刊介绍:
The focus of CPC is on contemporary computational methods and techniques and their implementation, the effectiveness of which will normally be evidenced by the author(s) within the context of a substantive problem in physics. Within this setting CPC publishes two types of paper.
Computer Programs in Physics (CPiP)
These papers describe significant computer programs to be archived in the CPC Program Library which is held in the Mendeley Data repository. The submitted software must be covered by an approved open source licence. Papers and associated computer programs that address a problem of contemporary interest in physics that cannot be solved by current software are particularly encouraged.
Computational Physics Papers (CP)
These are research papers in, but are not limited to, the following themes across computational physics and related disciplines.
mathematical and numerical methods and algorithms;
computational models including those associated with the design, control and analysis of experiments; and
algebraic computation.
Each will normally include software implementation and performance details. The software implementation should, ideally, be available via GitHub, Zenodo or an institutional repository.In addition, research papers on the impact of advanced computer architecture and special purpose computers on computing in the physical sciences and software topics related to, and of importance in, the physical sciences may be considered.