| 查看: 561 | 回复: 4 | ||
| 【奖励】 本帖被评价4次，作者armea增加金币 3.5 个 | ||
| 当前主题已经存档。 | ||
[资源]
Methods of Electronic-Structure Calculations
|
||
|
Methods of Electronic-Structure Calculations: From Molecules to Solids By Michael Springborg Publisher: Wiley Number Of Pages: 516 Publication Date: 2000-07-13 ISBN-10 / ASIN: 0471979759 ISBN-13 / EAN: 9780471979753 Binding: Hardcover Methods of Electronic-Structure Calculations From Molecules to Solids Michael Springborg Department of Chemistry, University of Konstanz, Germany Electronic-structure calculations of the properties of specific materials have become increasingly important over the last 30 years. Although several books on the subject have been published, it is rare to find one that covers in detail both the traditional quantum chemistry and the solid-state physics methods of electronic-structure calculations. This title bridges that gap, focusing equally on both types of method, including density-functional and Hartree-Fock-based approaches. The book is aimed at final-year undergraduate and postgraduate students of both chemistry and of physics. It describes in detail the fundamentals behind the various methods that are used in calculating electronic properties of materials, and that to some extent are commercially available. It should also be of interest to professional scientists working in related theoretical or experimental fields. Summary: From molecules to solids and beyond Rating: 5 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!). http://rapidshare.com/files/108547843/Methods_of_Electronic_Structure_Calculations.rar |
回复此楼» 猜你喜欢
[武汉纺织大学]材料学院[姜伟团队名称]课题组-2026年硕士研究生调剂信息
已经有0人回复
-
武汉纺织大学-材料科学与工程学院-姜伟杰青团队-招调剂
已经有0人回复
-
有机高分子材料论文润色/翻译怎么收费?
已经有195人回复
-
生物医学材料前沿科普：低密度、高孔隙率的“多孔微球”核心技术与应用全景
已经有1人回复
-
湖南工业大学周贵寅组招生物医学工程（学硕07、08都行）、生物与医药（专硕08）硕士生
已经有0人回复
-
湖南工业大学周贵寅组招生物医学工程（学硕07、08都行）和生物与医药（专硕08）硕士生
已经有0人回复
-
考研求调剂
已经有0人回复
-
2026年中南民族大学化学与材料科学学院调剂公告
已经有40人回复
-
武汉纺织大学招生物材料、化学、高分子相关专业硕士生
已经有0人回复
-
武汉纺织大学招生物材料、化学、高分子相关专业硕士生-另有少量士兵计划可咨询
已经有0人回复
-
[武汉纺织大学]材料学院[姜伟团队名称]课题组-2026年硕士研究生调剂信息
已经有0人回复
2楼2008-04-19 20:20:34
3楼2009-01-13 09:25:15
10