Large-Scale Quantum Chemistry

A Practical Guide for Electronic Structure Calculations
1. Auflage 2021
ISBN: 978-1-4398-5655-0
Verlag: Taylor & Francis Inc

Buch, Englisch, 240 Seiten, Format (B × H): 156 mm x 234 mm

Written for scientists and students in the areas of computational chemistry, computational biology, materials science, and pharmacology, this reference is a guide to the pitfalls and special considerations required to properly perform large-scale calculations of molecular structure and properties. It also provides a rigorous comparison of large-scale results from the most important approximate methods commonly used today. The first to examine in detail the differences between approximate methods and traditional electronic structure calculations, the book includes a CD with sample scripts, data sets, and worked examples.

Zielgruppe

Scientists and students in the areas of computational chemistry, computational biology, materials science, and pharmacology.

Autoren/Hrsg.

Ferreira, Antonio Mario

Kurtz, Henry Allan

Fachgebiete

• Naturwissenschaften Biowissenschaften Biowissenschaften
• Naturwissenschaften Physik Thermodynamik Festkörperphysik, Kondensierte Materie

Inhaltsverzeichnis

Why Bigger is Better. A Brief Review of Quantum Chemistry. A Primer on Condensed Matter Physics. Electronic Structure for Nucleic Acid Systems. Electronic Structure for Amino Acid Systems. Electronic Structure for Semiconductor Systems. General Considerations.

Über Autor(innen)

Antonio Mario Ferreira, Ph.D. is a Staff Scientist within the Department of Structural Biology at St. Jude Children’s Hospital in Memphis, Tennessee.

Henry A. Kurtz is Professor and Dean of the Department of Chemistry at The University of Memphis, in Tennessee.