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Electronic Structure Methods for Complex Materials: The Orthogonalized Linear Combination of Atomic Orbitals

by Wai-Yim Ching , Paul Rulis
Save 17% Save 17%
Current price ₹19,305.00
Original price ₹23,166.00
Original price ₹23,166.00
Original price ₹23,166.00
(-17%)
₹19,305.00
Current price ₹19,305.00

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Book cover type: Hardcover
  • ISBN13: 9780199575800
  • Binding: Hardcover
  • Subject: N/A
  • Publisher: Oxford University Press, USA
  • Publisher Imprint: Oxford University Press, USA
  • Publication Date:
  • Pages: 310
  • Original Price: GBP 135.0
  • Language: English
  • Edition: N/A
  • Item Weight: 726 grams
  • BISAC Subject(s): Physics / Condensed Matter

Density functional theory (DFT) has blossomed in the past few decades into a powerful tool that is used by experimentalists and theoreticians alike. This book highlights the extensive contributions that the DFT-based OLCAO method has made to progress in this field, and it demonstrates its competitiveness for performing ab initio calculations on large and complex models of practical systems. A brief historical account and introduction to the elements of the theory set the stage for discussions on semiconductors, insulators, crystalline metals and alloys, complex crystals, non-crystalline solids and liquids, microstructure containing systems and those containing impurities, defects, and surfaces, biomolecular systems, and the technique of ab initio core level spectroscopy calculation.

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