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Recent Advances in Density Functional Methods

Part 2. Recent Advances in Computational Chemistry v. 1

Edited by Delano P. Chong
Format: Paperback
Publisher: World Scientific Publishing Co Pte Ltd, Singapore, Singapore
Published: 7th Feb 1997
Dimensions: w 152mm h 230mm d 18mm
Weight: 458g
ISBN-10: 9810231601
ISBN-13: 9789810231606
Barcode No: 9789810231606
Of all the different areas in computational chemistry, density functional theory (DFT) enjoys the most rapid development. Even at the level of the local density approximation (LDA), which is computationally less demanding, DFT can usually provide better answers than Hartree-Fock formalism for large systems such as clusters and solids. For atoms and molecules, the results from DFT often rival those obtained by ab initio quantum chemistry, partly because larger basis sets can be used. Such encouraging results have in turn stimulated workers to further investigate the formal theory as well as the computational methodology of DFT.This Part II expands on the methodology and applications of DFT. Some of the chapters report on the latest developments (since the publication of Part I in 1995), while others extend the applications to wider range of molecules and their environments. Together, this and other recent review volumes on DFT show that DFT provides an efficient and accurate alternative to traditional quantum chemical methods. Such demonstration should hopefully stimulate frutiful developments in formal theory, better exchange-correlation functionals, and linear scaling methodology.

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