Open Daily: 10am - 10pm | Alley door pickup 10am - 7pm 3038 Hennepin Ave Minneapolis, MN
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  • Open Daily: 10am - 10pm
    Alley-side Pickup: 10am - 7pm

    3038 Hennepin Ave Minneapolis, MN
    612-822-4611

Open Daily: 10am - 10pm | Alley-side Pickup: 10am - 7pm
3038 Hennepin Ave Minneapolis, MN
612-822-4611
Optimized Lcao Method and the Electronic Structure of Extended Systems

Optimized Lcao Method and the Electronic Structure of Extended Systems

Eschrig, Helmut

Paperback

Series: Research Reports in Physics

Physics

ISBN10: 3662025647
ISBN13: 9783662025642
Publisher: Springer
Published: Dec 6 2012
Pages: 221
Weight: 0.80
Height: 0.47 Width: 6.69 Depth: 9.61
Language: English
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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