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...

Ausführliche Beschreibung

Bibliographische Detailangaben

Format:	Elektronisch E-Book
Sprache:	English
Veröffentlicht:	Singapore World Scientific Pub. Co. c1995
Schriftenreihe:	Recent advances in computational chemistry v. 1
Schlagworte:	Density functionals Quantum chemistry Electronic structure
Online-Zugang:	FHN01 Volltext
Zusammenfassung:	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
Beschreibung:	xii, 413 p. ill
ISBN:	9789812830586