Recent developments and applications of modern density functional theory. (1996)
- Record Type:
- Book
- Title:
- Recent developments and applications of modern density functional theory. (1996)
- Main Title:
- Recent developments and applications of modern density functional theory
- Further Information:
- Note: Edited by J.M. Seminario.
- Other Names:
- Seminario, J. M
- 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. Łabanowski -- 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, PeterElementary 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. Łabanowski -- 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. … (more)
- Publisher Details:
- Place of publication not identified : Elsevier Science
- Publication Date:
- 1996
- Extent:
- 1 online resource (835 pages)
- Subjects:
- 541.2/8
Density functionals
Quantum chemistry
Electronic structure
Density functionals
Electronic structure
Quantum chemistry
Fonctionnelles densité
Chimie quantique
Structure électronique
Aufsatzsammlung
Dichtefunktionalformalismus - Languages:
- English
- ISBNs:
- 9780080540399
0080540392 - Access Rights:
- Legal Deposit; Only available on premises controlled by the deposit library and to one user at any one time; The Legal Deposit Libraries (Non-Print Works) Regulations (UK).
- Access Usage:
- Restricted: Printing from this resource is governed by The Legal Deposit Libraries (Non-Print Works) Regulations (UK) and UK copyright law currently in force.
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- Available online (eLD content is only available in our Reading Rooms) ↗
- Physical Locations:
- British Library HMNTS - ELD.DS.29524
- Ingest File:
- 02_011.xml