| Description |
1 online resource (xxiv, 838 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 ; 4 |
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Theoretical and computational chemistry ; 4.
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| Bibliography |
Includes bibliographical references and index. |
| Contents |
Elementary concepts in density functional theory / Mel Levy -- Explicit density functionals for the energy by means of Padé approximants to local-scaling transformations / Eduardo V. Ludeña, Roberto López-Boada and Ramiro Pino -- Inhomogeneous electron gas : transcending semiclassical Thomas-Fermi-Dirac method / N.H. March -- An introduction to high-precision computational methods for simple atomic and molecular systems / Frank C. Sanders -- Density functional theory in the classical domain / J.K. Percus -- Density functional theory, the exchange hole, and the molecular bond / Matthias Ernzerhof, Kieron Burke and John P. Perdew -- Nonlocal weighted density approximation to exchange, correlation and kinetic energy in density functional theory / J.A. Alonso and N.A. Cordero -- Generalized gradient approximations to density functional theory : comparison with exact results / Claudia Filippi, Xavier Gonze and C.J. Umrigar -- On degeneracy, near-degeneracy and density functional theory / A. Savin -- A simple method of removing spin contamination from unrestricted Kohn-Sham density functional calculations / Alexander A. Ovchinnikov, Charles F. Bender and Jan K. Labanowski -- Time-dependent density functional response theory of molecular systems : theory, computational methods, and functionals / Mark E. Casida -- Advances in methodologies for linear-scaling density functional calculations / Benny G. Johnson, Christopher A. White, Qiming Zhang, Bin Chen, Richard L. Graham, Peter M.W. Gill and Martin Head-Gordon -- A divide-and-conquer implementation of the linear combination of gaussian-type orbitals density functional (LCGTO-DF) method / Alain St-Amant, Sor Koon Goh and Roger T. Gallant -- The Douglas-Kroll-Hess approach to relativistic density functional theory : methodological aspects and applications to metal complexes and clusters / N. Rösch, S. Krüger, M. Mayer and V.A. Nasluzov -- Adsorption complexes on oxides : density functional model cluster studies / K.M. Neyman, G. Pacchioni and N. Rösch -- Density functional theory as a tool in studying catalytic processes / Ewa Broclawik, Rajappan Vetrivel and Akira Miyamoto -- DFT study of nickel : towards the MD simulation of the nickel-water interface / Perla B. Balbuena and Jorge M. Seminario -- Systematic model chemistries based on density functional theory : comparison with traditional models and with experiment / Michael J. Frisch, Gary W. Trucks and James R. Cheeseman -- Computing transition state structures with density functional theory methods / Branko S. Jursic -- Density functional theory as a tool for the prediction of the properties in molecules with biological and pharmacological significance / Marcella Belcastro, Tiziana Marino, Tzonka Mineva, Nino Russo, Emilia Sicilia and Marirosa Toscano -- Density-functional theory concepts and techniques for studying molecular charge distributions and related properties / Paul Geerlings, Frank De Proft and Jan M.L. Martin -- Density functional calculations of heats of reaction / Peter Politzer, John J.M. Wiener and Jorge M. Seminario. |
| Summary |
The present status of Density Functional Theory (DFT), which has evolved as the main technique for the study of matter at the atomistic level, is described in this volume. Knowing the behavior of atoms and molecules provides a sure avenue for the design of new materials with specific features and properties in many areas of science and technology. A technique based on purely first principles allowing large savings in time and money greatly benefits the specialist or designer of new materials. The range of areas where DFT is applied has expanded and continues to do so. Any area where a molecular system is the center of attention can be studied using DFT. The scope of the 22 chapters in this book amply testifies to this. |
| 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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Aufsatzsammlung
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Dichtefunktionalformalismus
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Fonctionnelles densité.
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Chimie quantique.
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Structure électronique.
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| Added Author |
Seminario, J. M.
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| Other Form: |
Print version: Recent developments and applications of modern density functional theory. Amsterdam ; New York : Elsevier, 1996 0444824049 9780444824042 (DLC) 96037345 (OCoLC)35848933 |
| ISBN |
9780444824042 |
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0444824049 |
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9780080540399 (electronic bk.) |
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0080540392 (electronic bk.) |
| Standard No. |
AU@ 000054979225 |
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DEBBG BV039828606 |
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DEBBG BV042313832 |
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DEBSZ 367768437 |
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DEBSZ 482352663 |
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NZ1 12432894 |
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NZ1 15188826 |
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UKMGB 017548890 |
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