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Carte Recent Advances In Density Functional Methods, Part Ii Delano P. Chong

Recent Advances In Density Functional Methods, Part Ii

Autor: Delano P. Chong
Limbă: engleză
Legare: Copertă tare
Editura: World Scientific Publishing Co Pte Ltd
Disponibilitate: șansă 50%
Şanse de a obține acest titlu
767.00 lei
Of all the different areas in computational chemistry, density functional theory (DFT) enjoys the mo...

Informații despre carte

Autor
Delano P. Chong
Limbă
engleză
Legare
Carte - Copertă tare
Publicat
1997
Pagini
340
EAN
9789810231507
ISBN
9810231504
Enbook ID
05065797
Editura
World Scientific Publishing Co Pte Ltd
Greutate
458

Descriere completă

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 DFR 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 computational methodology of DFT. This volume expands on the methodology and applications of DFT. Some of the chapters report on the latest developments (since the publication of Part 1 in 1995), while others extend the applications to a wider range of molecules and their environments. Together, this and other recent review volumes on DFT aim to show that DFT provides an efficient and accurate alternative to traditional quantum chemical methods. Such demonstration should aid developments in formal theory, better exchange-correlation functionals, and linear scaling methodology.

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