Chemical Bonding : : From Plane Waves via Atomic Orbitals / / Richard Dronskowski.
Modern DFT simulations of solids and molecules are typically based on the mighty plane-wave pseudopotential combination. Despite being numerically efficient, it does not allow for chemical conclusions unless the electronic structure is unitarily transformed into atomic orbitals. This primer for chem...
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Superior document: | Title is part of eBook package: De Gruyter DG Plus DeG Package 2023 Part 1 |
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VerfasserIn: | |
Place / Publishing House: | Berlin ;, Boston : : De Gruyter, , [2023] ©2023 |
Year of Publication: | 2023 |
Language: | English |
Series: | De Gruyter Textbook
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Online Access: | |
Physical Description: | 1 online resource (XIV, 172 p.) |
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Other title: | Frontmatter -- Preface -- Contents -- List of abbreviations -- 1 How to read (and not to read) this book -- 2 Calculating molecules and solids -- 3 Analyzing molecules and solids -- 4 Seven Samurai material classes and their chemical bondings -- 5 What can be learned -- 6 Appendix: treats of general and quantum chemistry -- References -- Acknowledgments -- Index |
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Summary: | Modern DFT simulations of solids and molecules are typically based on the mighty plane-wave pseudopotential combination. Despite being numerically efficient, it does not allow for chemical conclusions unless the electronic structure is unitarily transformed into atomic orbitals. This primer for chemists and as well for physicists and engineers shows how to simply extract the chemistry and, hence, truly understand a plethora of real-world materials The goal of this humorous primer entertaining to read is to truly serve but not repel the reader. Recent in-person and also virtual summer schools in Europe and Asia have demonstrated the need for such a primer, also to be used for self-training |
Format: | Mode of access: Internet via World Wide Web. |
ISBN: | 9783111167213 9783111175782 9783111319292 9783111318912 9783111319230 9783111318660 |
DOI: | 10.1515/9783111167213 |
Access: | restricted access |
Hierarchical level: | Monograph |
Statement of Responsibility: | Richard Dronskowski. |