Overview on Building Blocks and Applications of Efficient and Robust Extended Tight Binding Article Swipe
Abylay Katbashev
,
Marcel Stahn
,
Thomas Rose
,
Vahideh Alizadeh
,
Marvin Friede
,
Christoph Plett
,
Pit Steinbach
,
Sebastian Ehlert
·
YOU?
·
· 2024
· Open Access
·
· DOI: https://doi.org/10.26434/chemrxiv-2024-pvfs0
YOU?
·
· 2024
· Open Access
·
· DOI: https://doi.org/10.26434/chemrxiv-2024-pvfs0
The extended tight binding (xTB) family of methods opened many new possibilities in the field of computational chemistry. Within just five years, the GFN2-xTB parametrization for all elements up to Z=86 enabled more than a thousand applications, which were previously not feasible with other electronic structure methods. The xTB methods provide a robust and efficient way to apply quantum mechanics based approaches for obtaining molecular and solid state geometries, computing free energy corrections or describing non-covalent interactions and found applicability for many more targets. A crucial contribution to the success of the xTB methods is the availability within many simulation packages and frameworks, supported by the open source development of its program library and packages. We present a comprehensive summary of the applications and capabilities of xTB methods in different fields of chemistry. Moreover, we consider the main software packages for xTB calculations, covering their current ecosystem, novel features and usage by the scientific community.
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- Language
- en
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- OA Status
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- OpenAlex ID
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https://openalex.org/W4405229639Canonical identifier for this work in OpenAlex
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https://doi.org/10.26434/chemrxiv-2024-pvfs0Digital Object Identifier
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Overview on Building Blocks and Applications of Efficient and Robust Extended Tight BindingWork title
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preprintOpenAlex work type
- Language
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enPrimary language
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2024Year of publication
- Publication date
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2024-12-10Full publication date if available
- Authors
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Abylay Katbashev, Marcel Stahn, Thomas Rose, Vahideh Alizadeh, Marvin Friede, Christoph Plett, Pit Steinbach, Sebastian EhlertList of authors in order
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https://doi.org/10.26434/chemrxiv-2024-pvfs0Publisher landing page
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https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/6752dec4f9980725cf3ca59f/original/overview-on-building-blocks-and-applications-of-efficient-and-robust-extended-tight-binding.pdfDirect link to full text PDF
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YesWhether a free full text is available
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goldOpen access status per OpenAlex
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https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/6752dec4f9980725cf3ca59f/original/overview-on-building-blocks-and-applications-of-efficient-and-robust-extended-tight-binding.pdfDirect OA link when available
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Tight binding, Computer science, Chemistry, Computational chemistry, Electronic structureTop concepts (fields/topics) attached by OpenAlex
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1Total citation count in OpenAlex
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2025: 1Per-year citation counts (last 5 years)
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| abstract_inverted_index.applications | 122 |
| abstract_inverted_index.availability | 96 |
| abstract_inverted_index.capabilities | 124 |
| abstract_inverted_index.contribution | 86 |
| abstract_inverted_index.interactions | 76 |
| abstract_inverted_index.non-covalent | 75 |
| abstract_inverted_index.applicability | 79 |
| abstract_inverted_index.applications, | 36 |
| abstract_inverted_index.calculations, | 142 |
| abstract_inverted_index.comprehensive | 118 |
| abstract_inverted_index.computational | 16 |
| abstract_inverted_index.possibilities | 11 |
| abstract_inverted_index.parametrization | 24 |
| cited_by_percentile_year.max | 95 |
| cited_by_percentile_year.min | 91 |
| countries_distinct_count | 2 |
| institutions_distinct_count | 8 |
| citation_normalized_percentile.value | 0.72648869 |
| citation_normalized_percentile.is_in_top_1_percent | False |
| citation_normalized_percentile.is_in_top_10_percent | False |