| Description |
1 online resource (xi, 405 pages) : illustrations |
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text txt rdacontent |
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computer c rdamedia |
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online resource cr rdacarrier |
| Series |
Theoretical and computational chemistry ; 2 |
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Theoretical and computational chemistry ; 2.
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| Bibliography |
Includes bibliographical references and index. |
| Contents |
An introduction to density functional theory in chemistry / Jorge M. Seminario -- Semilocal density functionals for exchange and correlation : theory and applications / Kieron Burke, John P. Perdew and Mel Levy -- The local-scaling version of density functional theory : a practical method for rigorous calculations of many-electron systems / Eduardo V. Ludeña, Eugene S. Kryachko, Toshikatsu Koga, Roberto López-Boada, Juergen Hinze, Jorge Maldonado and Elmer Valderrama -- Towards a practical algorithm for large molecule calculations / Zhongxiang Zhou -- Symmetry and density-functional exchange and correlation / Brett I. Dunlap -- Development, implementation and applications of efficient methodologies for density functional calculations / Benny G. Johnson -- DMol, a standard tool for density functional calculations : review and advances / B. Delley -- Constrained optimization procedure for finding transition states and reaction pathways in the framework of Gaussian based density functional method : the case of isomerization reactions / Y. Abashkin, N. Russo, E. Sicilia and M. Toscano -- The calculation of NMR and ESR spectroscopy parameters using density functional theory / Vladimir G. Malkin, Olga L. Malkina, Leif A. Eriksson and Dennis R. Salahub -- Density functional theory and transition metal oxides / Ewa Broclawik -- Density functional studies of decomposition processes of energetic molecules / Peter Politzer, Jorge M. Seminario and M. Edward Grice -- Density functional theory : further applications / Perla B. Balbuena and Jorge M. Seminario. |
| Summary |
Density Functional Theory (DFT) is currently receiving a great deal of attention as chemists come to realize its important role as a tool for chemistry. This book covers the theoretical principles of DFT, and details its application to several contemporary problems. All current techniques are covered, many are critically assessed, and some proposals for the future are reviewed. The book demonstrates that DFT is a practical solution to the problems standard <IT>ab initio</IT> methods have with chemical accuracy. The book is aimed at both the theoretical chemist and the experimentalist who want to relate their experiments to the governing theory. It will prove a useful and enduring reference work. |
| Note |
Print version record. |
| Subject |
Density functionals.
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Quantum chemistry.
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Electronic structure.
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Fonctionnelles densité.
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Chimie quantique.
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Structure électronique.
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SCIENCE -- Chemistry -- Physical & Theoretical.
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Density functionals
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Electronic structure
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Quantum chemistry
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Density function theory.
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| Indexed Term |
Quantum theory |
| Added Author |
Seminario, J. M.
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Politzer, Peter, 1937-
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| Other Form: |
Print version: Modern density functional theory. Amsterdam ; New York : Elsevier, 1995 0444821716 9780444821713 (DLC) 94044665 (OCoLC)31753587 |
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Online version: Modern density functional theory. Amsterdam ; New York : Elsevier, 1995 (OCoLC)795027516 |
| ISBN |
9780444821713 |
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0444821716 |
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9780080536705 (electronic bk.) |
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0080536700 (electronic bk.) |
| Standard No. |
AU@ 000054979266 |
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CHDSB 005988978 |
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DEBBG BV042313848 |
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DEBSZ 367768607 |
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DEBSZ 482353287 |
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NZ1 12433050 |
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NZ1 15188840 |
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