Optimized LCAO Method and the Electronic Structure of Extended Systems(Research Reports in Physics)

原子分子物理学

原   价:
1161.00
售   价:
929.00
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作      者
出  版 社
出版时间
2012年12月06日
装      帧
平装
ISBN
9783662025642
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页      码
221
开      本
9.61 x 6.69 x 0.47
语      种
英文
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图书简介
Theoretical and numerical details of an optimized LCAO (linear combination of atomic orbitals) method for the calculation of self-consistent bandstructures are given together with a variety of examples. The method will be a valuable tool both for researchers engaged in calculations and for scientists looking for numerical results of self-consistent bandstructure calculations. The presentation starts with an introduction to the modern many-body theory of electronic bandstructure. The essentials of the representation with a non-orthogonal basis and the usual tight-binding variants are critically reviewed. A variational approach to the optimization of atom-like basis orbitals is described together with an SCF procedure for band calculations. Complete numerical and graphic results for all elementary metals from lithium to zinc are given.
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