Recent advances in density functional methods. Part III / edited by Vincenzo Barone, Alessandro Bencini, Piercarlo Fantucci.

Format:

Book

Contributor:

Barone, Vincenzo.

Bencini, Alessandro, 1951-

Fantucci, Piercarlo.

Series:

Recent advances in computational chemistry ; v. 1.

Recent advances in computational chemistry ; v. 1

Language:

English

Subjects (All):

Density functionals.

Quantum chemistry.

Electronic structure.

Physical Description:

1 online resource (432 p.)

Edition:

1st ed.

Place of Publication:

Singapore ; River Edge, N.J. : World Scientific, 2002.

Language Note:

English

Summary:

In the last few years, much attention has been given by theoretical chemists to the development of more accurate model functionals and faster computational techniques including excited electronic states. The 8th International Conference on the Applications of Density Functional Theory to Chemistry and Physics, held in Rome, Italy, on 6-10 September 1999, gathered chemists and physicists to present and discuss state-of-the-art methodological developments and applications of density functional theory (DFT) to increasingly complex systems. The scientists shared their knowledge and experience in

Contents:

CONTENTS ; Preface ; Theoretical Study of the Transition-Metal Silonyl Complexes M-SiO and M-(SiO)2: M = Cu Ag or Au ; 1 Introduction ; 2 Results and Discussion ; 3 Concluding Remarks ; References

Local Relaxation for Mn2+ and Fe3+ Impurities in Fluoroperovskites: Density Functional Study 1 Introduction ; 2 Theoretical ; 3 Results and discussion ; 4 Acknowledgement ; 5 References

Theoretical Exploration of Single and Multi State Femtosecond Nuclear Dynamics of Small Metallic Clusters Using the DF Method 1 Introduction ; 2 Computational ; 3 Results and Discussion of Dynamics of Li+9 Cluster ; 4 Multi State Dynamics of Ag4- /Ag4/Ag4+ ; 5 Conclusion ; References

Applications of Density Functional Theory in Solid State Chemistry 1 Introduction ; 2 Spin States in Bimetallic Clusters: Effects on Structure and Energetics ; 3 Electronic Structure Magnetic Ordering in BEDT-TTF Charge Transfer Salts ; 3.1 Isolated Molecules ; 3.2 Periodic Systems

4 Peroxy Species: Environmental and Electron Correlation Effects 4.1 Crystalline Ionic Peroxide Materials ; 4.2 Peroxy Species in Bulk Zeolites and Related Materials ; 5. Conclusion ; 6 Acknowledgements ; References

A Hybrid Functional for the Exchange-Correlation Kernel in Time-Dependent Density Functional Theory

Notes:

Description based upon print version of record.

Includes bibliographical references and index.

ISBN:

9789812778161

9812778160

OCLC:

879023631