Cargando…
Recent developments and applications of modern density functional theory /
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 pr...
| Clasificación: | Libro Electrónico |
|---|---|
| Otros Autores: | |
| Formato: | Electrónico eBook |
| Idioma: | Inglés |
| Publicado: |
Amsterdam ; New York :
Elsevier,
1996.
|
| Colección: | Theoretical and computational chemistry ;
4. |
| Temas: | |
| Acceso en línea: | Texto completo Texto completo |
Tabla de Contenidos:
- Elementary concepts in density functional theory / Mel Levy
- Explicit density functionals for the energy by means of Pad�e approximants to local-scaling transformations / Eduardo V. Lude�na, Roberto L�opez-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. �abanowski
- 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. R�osch, S. Kr�uger, M. Mayer and V.A. Nasluzov
- Adsorption complexes on oxides : density functional model cluster studies / K.M. Neyman, G. Pacchioni and N. R�osch
- 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.