Recent Advances in Density Functional Methods (Recent Advances in Computational Chemistry, Vol 1, Part 1) - Hardcover

9789810224424: Recent Advances in Density Functional Methods (Recent Advances in Computational Chemistry, Vol 1, Part 1)

Hardcover

ISBN 10: 9810224427 ISBN 13: 9789810224424

Publisher: World Scientific Pub Co Inc, 1995

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 volume contains ten contributions from active workers in DFT, covering topics from basic principles to methodology to applications. In the Foreword, Prof Walter Kohn gives his perspective on the recent advances in DFT. Because DFT is being developed in so many different directions, no single volume can provide a complete review of DFT. However, this volume will help both beginners and experimentalists to read the growing DFT literature more easily.

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Review

"... very useful when quantum chemists use the density functional method." -- Suehiro Iwata, Okazaki National Research Institute, Japan

This volume will help both beginners and experimentalists to read the growing DFT literature more easily. -- Mathematics Abstracts, 2002

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