Recent developments and applications of modern density functional theory / (Record no. 2897)

MARC details
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fixed length control field 03999nam a22002777a 4500
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control field 20220609120915.0
020 ## - INTERNATIONAL STANDARD BOOK NUMBER
International Standard Book Number 9780444824042
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Classification number QD462.6.D45
Item number REC
245 00 - TITLE STATEMENT
Title Recent developments and applications of modern density functional theory /
Statement of responsibility, etc. Edited by J. M. Seminario
264 ## - PRODUCTION, PUBLICATION, DISTRIBUTION, MANUFACTURE, AND COPYRIGHT NOTICE
Place of production, publication, distribution, manufacture Amsterdam :
Name of producer, publisher, distributor, manufacturer Elsevier,
Date of production, publication, distribution, manufacture, or copyright notice 1996.
300 ## - PHYSICAL DESCRIPTION
Extent xxiv, 838 pages :
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490 1# - SERIES STATEMENT
Series statement Theoretical and computational chemistry
Volume/sequential designation Volume 4
500 ## - GENERAL NOTE
General note Includes index
504 ## - BIBLIOGRAPHY, ETC. NOTE
Bibliography, etc. note Includes bibliography
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-- Part I: Basics. 1. Elementary concepts in density functional theory. (M. Levy). 2. Explicit density functionals for the energy by means of pade approximants to local-scaling transformations. (E.V. Ludena, R. Lopez-Boada, R. Pino). 3. Inhomogenous electron gas: transcending semiclassical Thomas-Fermi-Dirac method (N.M. March). 4. An introduction to high-precision computational methods for simple atomic and molecular systems (F.C. Sanders). 5. Density functional theory in the classical domain (J.K. Percus).Part II: Functionals and their Problems. 6. Density functional theory, the exchange hole, and the molecular bond (M. Ernzerhof, K. Burke, J.P. Perdew). 7. Nonlocal weighted density approximation to exchange, correlation and kinetic energy in density functional theory (J.A. Alonso, N.A. Cordero). 8. Generalized gradient approximations to density functional theory: comparison with exact results (C. Filippi, X. Gonze, C.J. Umrigar). 9. On degeneracy, near-degenaracy and density functional theory (A. Savin). 10. A simple method of removing spin contamination from unrestricted Kohn-Sham density functional calculations. (A.A. Ovchinnikov, C.F. Bender, J.K. Labanowski).Part III: Approaches and Methods. 11. Time-dependent density functional response theory of molecular systems: theory, computational methods, and functionals (M.E. Casida). 12. Advances in methodologies for linear-scaling density functional calculations (B.G. Johnson et al.). 13. A divide-and-conquer implementation of the linear combination of Gaussian-type orbitals density functional (LCGTO-DF) method (A. St-Amant, S. Koon Goh, R.T. Gallant). 14. The Douglas-Kroll-Hess approach to relativistic density functional theory; methodological aspects and applications to metal complexes and clusters (N. Roesch, M. Mayer, V.A. Nasluzov).Part IV: Applications. 15. Adsorption complexes on oxides: density functional model cluster studies (K.M. Neyman, G. Pacchioni, N. Roesch). 16. Density functional theory as a tool in studying catalytic processes (E. Broclawik, R. Vetrivel, A. Miyamoto). 17. DFT study of nickel: towards the MD simulation of the nickel-waterinterface (P.B. Balbuena, J.M. Seminario). 18. Systematic model chemistries based on density functional theory: comparison with traditional models and with experiment (M.J. Frisch, G.W. Trucks, J.R. Cheeseman). 19. Computing transition state structures with density functional theory methods (B.S. Jursic). 20. Density functional theory as a tool for the prediction of the properties in molecules with biological and pharmacological significance (M. Belcastro et al.). 21. Density functional theory concepts and techniques for studying molecular charge distributions and related properties. (P. Geerlings, F. De Proft, J.M.L. Martin). 22. Density functional calculations of heats and reaction (P. Politzer, J.M. Wiener, J.M. Seminario). Index.
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-- Any area where a molecular system is the center of attention can be studied using Density Functional Theory (DFT). This book describes the status of Density Functional Theory (DFT), which has evolved as the main technique for the study of matter at the atomistic level.
650 #0 - SUBJECT ADDED ENTRY--TOPICAL TERM
Topical term or geographic name entry element Quantum chemistry
650 #0 - SUBJECT ADDED ENTRY--TOPICAL TERM
Topical term or geographic name entry element Density functionals
650 #0 - SUBJECT ADDED ENTRY--TOPICAL TERM
Topical term or geographic name entry element Electronic structure
700 1# - ADDED ENTRY--PERSONAL NAME
Personal name Seminario, J. M.
Relator term Editor
942 ## - ADDED ENTRY ELEMENTS (KOHA)
Source of classification or shelving scheme Library of Congress Classification
Koha item type Books
Holdings
Withdrawn status Lost status Source of classification or shelving scheme Damaged status Not for loan Home library Current library Shelving location Date acquired Source of acquisition Inventory number Total Checkouts Full call number Barcode Date last seen Copy number Price effective from Koha item type
    Library of Congress Classification     Harare Institute of Technology Main Library Harare Institute of Technology Main Library General Collection 24/05/2022 Donation : Book Aid International 3913/D   QD462.6.D45 REC BK002697 22/07/2024 1 09/06/2022 Books