Robert A. Evarestov
Quantum Chemistry of Solids
The LCAO First Principles Treatment of Crystals
Paperback Engels 2010 9783642080227Levertijd ongeveer 9 werkdagen
Gratis verzonden
Samenvatting
This book delivers a comprehensive account of the main features and possibilities of LCAO methods for the first principles calculations of electronic structure of periodic systems. The first part describes the basic theory underlying the LCAO methods applied to periodic systems and the use of wave-function-based, density-based (DFT) and hybrid hamiltonians. The second part deals with the applications of LCAO methods for calculations of bulk crystal properties.
Specificaties
ISBN13:9783642080227
Taal:Engels
Bindwijze:paperback
Aantal pagina's:560
Uitgever:Springer Berlin Heidelberg
Lezersrecensies
Wees de eerste die een lezersrecensie schrijft!
Inhoudsopgave
Theory.- Space Groups and Crystalline Structures.- Symmetry and Localization of Crystalline Orbitals.- Hartree-Fock LCAO Method for Periodic Systems.- Electron Correlations in Molecules and Crystals.- Semiempirical LCAO Methods for Molecules and Periodic Systems.- Kohn-Sham LCAO Method for Periodic Systems.- Applications.- Basis Sets and Pseudopotentials in Periodic LCAO Calculations.- LCAO Calculations of Perfect-crystal Properties.- Modeling and LCAO Calculations of Point Defects in Crystals.- Surface Modeling in LCAO Calculations of Metal Oxides.
Rubrieken
- advisering
- algemeen management
- coaching en trainen
- communicatie en media
- economie
- financieel management
- inkoop en logistiek
- internet en social media
- it-management / ict
- juridisch
- leiderschap
- marketing
- mens en maatschappij
- non-profit
- ondernemen
- organisatiekunde
- personal finance
- personeelsmanagement
- persoonlijke effectiviteit
- projectmanagement
- psychologie
- reclame en verkoop
- strategisch management
- verandermanagement
- werk en loopbaan