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OverviewThis 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. Full Product DetailsAuthor: Eva PerltPublisher: Springer Nature Switzerland AG Imprint: Springer Nature Switzerland AG Edition: 1st ed. 2021 Volume: 107 Weight: 0.409kg ISBN: 9783030672645ISBN 10: 3030672646 Pages: 255 Publication Date: 07 May 2022 Audience: Professional and scholarly , Professional & Vocational Format: Paperback Publisher's Status: Active Availability: Manufactured on demand  We will order this item for you from a manufactured on demand supplier. Table of ContentsAn Introduction and Overview of Basis Sets for Molecular and Solid-state Calculations.- Slater-type Orbitals.- Local Orbitals in Quantum Chemistry.- An introduction to discretization error analysis for computational chemists.- Basis Sets for Correlated Methods.- Gaussian Basis Sets for Solid State Calculations.- Basis Sets for Heavy Atoms.- Adaptable Gaussian Bases for Quantum Dynamics of the Nuclei.ReviewsAuthor InformationEva 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. Tab Content 6Author Website:Countries AvailableAll regions |
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