Basis Sets in Computational Chemistry

Dekorationsartikel gehören nicht zum Leistungsumfang.

Sprache: Englisch

134,95 €*

inkl. MwSt.

Versandkostenfrei per Post / DHL

Lieferzeit 1-2 Wochen

Kategorien:

Der Artikel ist nicht in deutscher Sprache verfasst.
Die Sprache der Produktbeschreibung und Details kann in Englisch angegeben sein. Sollten Sie Verständnisprobleme haben, wenden Sie sich gerne an uns.

Beschreibung

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.

Über den Autor

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.

Zusammenfassung

Discusses basis sets for different methods and problems

Includes a chapter on mathematical error analysis

Features contributions from leaders in the field

Inhaltsverzeichnis

An 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.

Details

Erscheinungsjahr:	2021
Fachbereich:	Theoretische Chemie
Genre:	Chemie , Mathematik , Medizin , Naturwissenschaften , Technik
Rubrik:	Naturwissenschaften & Technik
Medium:	Buch
Inhalt:	vii 255 S. 22 s/w Illustr. 64 farbige Illustr. 255 p. 86 illus. 64 illus. in color.
ISBN-13:	9783030672614
ISBN-10:	3030672611
Sprache:	Englisch
Einband:	Gebunden
Autor:	Perlt, Eva
Redaktion:	Perlt, Eva
Herausgeber:	Eva Perlt
Auflage:	1st edition 2021
Hersteller:	Springer International Publishing
Verantwortliche Person für die EU:	Springer Verlag GmbH, Tiergartenstr. 17, D-69121 Heidelberg, juergen.hartmann@springer.com
Maße:	241 x 160 x 19 mm
Von/Mit:	Eva Perlt
Erscheinungsdatum:	07.05.2021
Gewicht:	0,613 kg

Artikel-ID: 119458872