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huhuoming

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什么是第一性原理啊？

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52楼2009-08-04 13:38:40

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wuli8(金币+5,VIP+0):3ks 8-6 14:38

http://muchong.com/bbs/viewthread.php?tid=1377952

Methods of Electronic-Structure Calculations: From Molecules to Solids
By Michael Springborg

Theoretical chemists have long been concerned with the study of molecules, let them be organic, inorganic, organometallic or biological. Hence, they have developed and applied methods that are known as MO-LCAO (Molecular Orbital - Linear Combination of Atomic Orbitals) methods. The Hartree-Fock (HF) method represents the core of MO-LCAO methods; its (partial) parameterization yields the so called semiempirical methods (MNDO, AM1, PM3, etc.) while further addition of Slater determinants (to include correlation effects) yields the so called post-HF methods (CI, CC, MPn, etc.).

Theoretical physichists, on the other hand, have been busy to investigate solids (mainly metals and semiconductors) and their corresponding surfaces. They have employed methods that are based on density functional theory (DFT), pseudopotentials and plane waves (chemists now are applying DFT to molecules as well - see my recent review of the book of Koch and Holthausen “A Chemist’s guide to Density Functional Theory”).

It is now clear why it is so difficult finding a book which covers the whole spectra of quantum mechanical methodologies that are necessary to investigate the electronic structure of matter. Springborg’s book represents a praiseworthy attempt to bridge the gap between the two (traditionally splitted) communities of theoretical chemists and physichists. He has done this by writing 32 chapters which have been grouped in four parts:

I. Preliminaries (operators, variational principle, perturbation theory, symmetry, etc.)
II. Basic methods (HF, semiempiricals, post-HF, DFT, Green functions, etc.)
III. Special properties (acidity & basicity, band structures, forces, vibrations, electronic excitations, etc.)
IV. Special systems (surfaces and interfaces, phase diagramns, clusters, polymers, interactions, solvation, etc.)

All in all the book has achieved its goal and by reading it you will gain a broader knowledge of the methodologies that are employed by both chemists and physichists (this means you will be able to discuss with either community without experiencing any bad feeling!).

[ Last edited by zxdai on 2009-8-4 at 21:34 ]

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56楼2009-08-04 21:32:38

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