Basis Sets in Computational Chemistry

· Lecture Notes in Chemistry Libro 107 · Springer Nature
eBook
255
Páginas
Las valoraciones y las reseñas no se verifican. Más información

Información sobre este eBook

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 as a guide for researchers who are new to computational chemistry but are willing to extend their research tools by applying such methods.

Acerca del 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.

Valorar este eBook

Danos tu opinión.

Información sobre cómo leer

Smartphones y tablets
Instala la aplicación Google Play Libros para Android y iPad/iPhone. Se sincroniza automáticamente con tu cuenta y te permite leer contenido online o sin conexión estés donde estés.
Ordenadores portátiles y de escritorio
Puedes usar el navegador web del ordenador para escuchar audiolibros que hayas comprado en Google Play.
eReaders y otros dispositivos
Para leer en dispositivos de tinta electrónica, como los lectores de libros electrónicos de Kobo, es necesario descargar un archivo y transferirlo al dispositivo. Sigue las instrucciones detalladas del Centro de Ayuda para transferir archivos a lectores de libros electrónicos compatibles.