Electronic Structure Modeling

Connections Between Theory and Software

Carl Trindle, Donald Shillady (Autoren)

Buch | Softcover

504 Seiten

2019
CRC Press (Verlag)
978-0-367-38728-0 (ISBN)

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Computational chemistry, including electronic structure modeling, is a fast and accurate tool for treating large chemically meaningful systems. Unique among current quantum chemistry texts, Electronic Structure Modeling: Connections Between Theory and Software enables nonspecialists to employ computational methods in their own investigations.

The text illustrates theoretical methods with numerical detail and model calculations. It clarifies what these modeling programs can do, their known pathologies, which ones are suited for specific kinds of projects, and how to reproduce them using the accompanying PC-LOBE bundled software. While elucidating gradient-based molecular structure optimization, the text reviews notable successes and unsolved problems or failures in electronic structure modeling. It also describes the theory and computation of circular dichroism and optical rotation, including magnetically induced optical phenomena.

Offering an accessible introduction to computational methods, Electronic Structure Modeling permits users to practice modeling with a full understanding of the algorithms that support their calculations.

Trindle, Carl; Shillady, Donald

Brief Conceptual History. Exactly Soluble Model Problems. The H Atom and Perturbations in the Basis of Eigenfunctions. Many Electron Atoms. Roothaan Equations for SCF-LCAO. Geometry Optimization. Properties Interpretable as Derivatives and Optimization Methods. Configuration Mixing for Be Atom. Excited States Represented in the Space of Single Excitations. CAS Methods. Overview of Quantum Monte Carlo Methods. Circular Dichroism, Optical Rotation and Magnetic Circular Dichroism Calculations for Organic Molecules. Coupled Pair and Coupled Cluster Methods. Density Functional Theory. Recent Advances in DFT Functionals. Improved Methods for Excited States, Open Shells, and Other Difficult Cases. Prospects, Pitfalls, and Opportunities in Electronic Structure Modeling.

Erscheinungsdatum	24.09.2019
Verlagsort	London
Sprache	englisch
Maße	156 x 234 mm
Gewicht	930 g
Themenwelt	Naturwissenschaften ► Physik / Astronomie ► Angewandte Physik
ISBN-10	0-367-38728-X / 036738728X
ISBN-13	978-0-367-38728-0 / 9780367387280
Zustand	Neuware