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

ISBN 10: 9810224427 / ISBN 13: 9789810224424

Published by World Scientific Pub Co Inc, 1995

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Bibliographic Details

• Title: Recent Advances in Density Functional Methods (Recent Advances in Computational Chemistry, Vol 1, Part 1)
• Publisher: World Scientific Pub Co Inc
• Publication Date: 1995
• Language: English
• ISBN 10: 9810224427
• ISBN 13: 9789810224424
• Binding: hardcover
• Condition: Very Good

About this title

Synopsis

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.

Synopsis

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. This volume contains ten contributions from active workers in DFT, covering topics from basic principles to methodology and applications.