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Recent advances in density functional methods. Part II /
Of all the different areas in computational chemistry, density functional theory (DFT) enjoys the most rapid development. Even at the level of the local density approximation (LDA), which is computationally less demanding, DFT can usually provide better answers than Hartree-Fock formalism for large...
| Clasificación: | Libro Electrónico |
|---|---|
| Otros Autores: | |
| Formato: | Electrónico eBook |
| Idioma: | Inglés |
| Publicado: |
Singapore ; London :
World Scientific,
©1997.
|
| Colección: | Recent advances in computational chemistry ;
vol. 1. |
| Temas: | |
| Acceso en línea: | Texto completo |
MARC
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| 245 | 0 | 0 | |a Recent advances in density functional methods. |n Part II / |c edited by Delano P. Chong. |
| 260 | |a Singapore ; |a London : |b World Scientific, |c ©1997. | ||
| 300 | |a 1 online resource : |b illustrations | ||
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| 490 | 1 | |a Recent advances in computational chemistry ; |v vol. 1 | |
| 504 | |a Includes bibliographical references and index. | ||
| 588 | 0 | |a Print version record. | |
| 520 | |a Of all the different areas in computational chemistry, density functional theory (DFT) enjoys the most rapid development. Even at the level of the local density approximation (LDA), which is computationally less demanding, DFT can usually provide better answers than Hartree-Fock formalism for large systems such as clusters and solids. For atoms and molecules, the results from DFT often rival those obtained by ab initio quantum chemistry, partly because larger basis sets can be used. Such encouraging results have in turn stimulated workers to further investigate the formal theory as well as the. | ||
| 505 | 0 | |a 1. On the calculation of energies and optimised geometries from exchange-correlation potentials / D.J. Tozer and N.C. Handy -- 2. A grid-free implementation of density functional theory / J.E. Almlof and Y.C. Zheng -- 3. Continuum dielectric models for the solvent and density functional theory: the state-of-the art / G.D. Luca [and others] -- 4. On the calculation of multiplets / C.A. Daul, K.G. Doclo and A.C. Stuckl -- 5. Structural and dynamical features of hydrogen bonds from conventional and hybrid density functional methods / C. Adamo and V. Barone -- 6. Chemistry by density functional theory / C.W. Bauschlicher [and others] -- 7. The self-interaction corrected local density approximation method / M.A. Whitehead. | |
| 590 | |a eBooks on EBSCOhost |b EBSCO eBook Subscription Academic Collection - Worldwide | ||
| 650 | 0 | |a Density functionals. | |
| 650 | 0 | |a Quantum chemistry. | |
| 650 | 0 | |a Electronic structure. | |
| 650 | 6 | |a Fonctionnelles densité. | |
| 650 | 6 | |a Chimie quantique. | |
| 650 | 6 | |a Structure électronique. | |
| 650 | 7 | |a SCIENCE |x Chemistry |x Physical & Theoretical. |2 bisacsh | |
| 650 | 7 | |a Density functionals. |2 fast |0 (OCoLC)fst00890362 | |
| 650 | 7 | |a Electronic structure. |2 fast |0 (OCoLC)fst00907474 | |
| 650 | 7 | |a Quantum chemistry. |2 fast |0 (OCoLC)fst01085086 | |
| 700 | 1 | |a Chong, Delano P. |q (Delano Pun), |d 1936- | |
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| 830 | 0 | |a Recent advances in computational chemistry ; |v vol. 1. | |
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