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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 |
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| Otros Autores: | |
| Formato: | Electrónico eBook |
| Idioma: | Inglés |
| Publicado: |
Singapore ; London :
World Scientific,
©1997.
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| Colección: | Recent advances in computational chemistry ;
vol. 1. |
| Temas: | |
| Acceso en línea: | Texto completo |
| Sumario: | 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. |
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| Descripción Física: | 1 online resource : illustrations |
| Bibliografía: | Includes bibliographical references and index. |
| ISBN: | 9789812819468 9812819460 |