Parameter tables for: Three-Center Tight-Binding together with Multipolar Auxiliary Functions

General information This dataset contains ab-initio tight-binding parameters for selected element combinations and exchange-correlation functionals. All files have been generated with the Hotcent code (v2.0.0-rc.2) and are primarily intended for use with the Tibi program (>= v1.0.0-rc.1). Hotcent and Tibi are freely available at https://gitlab.com/mvdb/hotcent and https://gitlab.com/mvdb/tibi, respectively. This dataset may, for example, be used to reproduce the three-center tight-binding calculations in the following work, which also describes in more detail how the parameters have been generated: Van den Bossche M. Three-Center Tight-Binding together with Multipolar Auxiliary Functions. ChemRxiv. Cambridge: Cambridge Open Engage; 2023; This content is a preprint and has not been peer-reviewed. https://doi.org/10.26434/chemrxiv-2023-v7ljv Internal structure The PBE directory contains tables_*.zip files with parameter tables generated using the PBE functional for the following element combinations: C-H-O, C-H-N, C-H-Cl, N-O, S, P, Si-H, Si-O, Mg-O, Al-O, Fe-S, Ti-O, Pd-O and Pd-H. The PBEsol directory contains tables_*.zip files with parameter tables generated using the PBEsol functional for the following elements: Ni, Cu, Pd, Ag, Pt and Au. Both directories also contain the intermediate YAML files that have been created with the hotcent-basis tool (basis_yaml subdirectories). These served as input to the hotcent-tables tool used for generating the parameter tables. Also the corresponding ion files are included inside siesta_ion subdirectories, which can be used for density functional theory calculations with the same basis sets and pseudopotentials through the Siesta code (https://siesta-project.org/siesta). Usage In order to supply Tibi with the necessary parameter tables, the relevant tables_*.zip archives need to be downloaded and their contents need to be extracted and then gathered inside a single directory. Calculations on compounds consisting of silicon and oxygen atoms, for example, will need the content of tables_Si.zip, tables_O.zip and tables_O-Si.zip. The files inside the resulting tables_* directories then need to be moved so that all reside in the same directory. The path to this directory can then be passed to Tibi via its tbpar_dir input keyword. Acknowledgements This dataset has been generated by means of computational resources provided by the VSC (Flemish Supercomputer Center) which is funded by the Research Foundation - Flanders (FWO).基本信息 本数据集包含针对选定元素组合与交换关联泛函（exchange-correlation functional）的从头算紧束缚参数。所有文件均通过Hotcent代码（v2.0.0-rc.2）生成，主要适配Tibi程序（≥v1.0.0-rc.1）使用。Hotcent与Tibi可分别于https://gitlab.com/mvdb/hotcent和https://gitlab.com/mvdb/tibi免费获取。 本数据集可用于复现下述研究中的三中心紧束缚计算，该研究也详细阐释了参数的生成方式： Van den Bossche M. 三中心紧束缚结合多极辅助函数[预印本]. ChemRxiv. 剑桥：剑桥开放出版平台; 2023; 本内容为预印本，未经同行评审. https://doi.org/10.26434/chemrxiv-2023-v7ljv 内部结构 PBE目录包含tables_*.zip压缩包，其中存储了使用PBE泛函针对下述元素组合生成的参数表：C-H-O、C-H-N、C-H-Cl、N-O、S、P、Si-H、Si-O、Mg-O、Al-O、Fe-S、Ti-O、Pd-O及Pd-H。 PBEsol目录包含tables_*.zip压缩包，存储了使用PBEsol泛函针对下述元素生成的参数表：Ni、Cu、Pd、Ag、Pt及Au。 两个目录均包含由hotcent-basis工具生成的中间YAML格式文件（存放于basis_yaml子目录），这些文件可作为hotcent-tables工具的输入以生成参数表。 此外，对应的离子文件存放于siesta_ion子目录中，可通过Siesta代码（https://siesta-project.org/siesta）使用相同基组与赝势开展密度泛函理论（density functional theory）计算。 使用方法 若需向Tibi提供所需的参数表，需下载相关的tables_*.zip归档文件，解压后将所有内容归集至单个目录中。 例如，针对硅氧原子组成的化合物进行计算时，需提取tables_Si.zip、tables_O.zip及tables_O-Si.zip的内容，将所得tables_*目录内的文件全部移动至同一目录，随后可通过Tibi的tbpar_dir输入关键字传入该目录的路径。 致谢 本数据集依托弗拉芒超级计算机中心（VSC）提供的计算资源生成，该中心由佛兰芒研究基金会（FWO）资助。