Overview
- Discusses basis sets for different methods and problems
- Includes a chapter on mathematical error analysis
- Features contributions from leaders in the field
Part of the book series: Lecture Notes in Chemistry (LNC, volume 107)
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Table of contents (8 chapters)
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Front Matter
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Back Matter
Keywords
About this book
This book addresses the construction and application of the major types of basis sets for computational chemistry calculations. In addition to a general introduction, it includes mathematical basics and a discussion of errors arising from incomplete or inappropriate basis sets. The different chapters introduce local orbitals and orbital localization as well as Slater-type orbitals and review basis sets for special applications, such as those for correlated methods, solid-state calculations, heavy atoms and time-dependent adaptable Gaussian bases for quantum dynamics simulations. This detailed review of the purpose of basis sets, their design, applications, possible problems and available solutions provides graduate students and beginning researchers with information not easily obtained from the available textbooks and offers valuable supporting material for any quantum chemistry or computational chemistry course at the graduate and/or undergraduate level. This book is also useful asa guide for researchers who are new to computational chemistry but are willing to extend their research tools by applying such methods.
Editors and Affiliations
About the editor
Eva Perlt studied chemistry in Leipzig and received her Ph.D. in the group of Barbara Kirchner in 2011 working in the field of statistical thermodynamics as well as basis sets for ab initio molecular dynamics simulations. Since 2018, Eva Perlt has been a postdoctoral researcher in the group of Filipp U. Furche at the University of California, Irvine. Her research focus changed to the investigation of nuclear quantum effects and Beyond Born–Oppenheimer approaches. She deals with non-adiabatic molecular dynamics to investigate photochemical processes. Additionally, she is working on the development of nuclear wavefunction methods to treat light nuclei as quantum particles. In 2015, she was awarded the Sigrid Peyerimhoff prize for young scientists.
Bibliographic Information
Book Title: Basis Sets in Computational Chemistry
Editors: Eva Perlt
Series Title: Lecture Notes in Chemistry
DOI: https://doi.org/10.1007/978-3-030-67262-1
Publisher: Springer Cham
eBook Packages: Chemistry and Materials Science, Chemistry and Material Science (R0)
Copyright Information: Springer Nature Switzerland AG 2021
Hardcover ISBN: 978-3-030-67261-4Published: 07 May 2021
Softcover ISBN: 978-3-030-67264-5Published: 07 May 2022
eBook ISBN: 978-3-030-67262-1Published: 06 May 2021
Series ISSN: 0342-4901
Series E-ISSN: 2192-6603
Edition Number: 1
Number of Pages: VII, 255
Number of Illustrations: 22 b/w illustrations, 64 illustrations in colour
Topics: Theoretical and Computational Chemistry, Math. Applications in Chemistry, Physical Chemistry