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Science/Engineering Statistical Mechanics, Third Edition
Science/Engineering Essentials of Toxic Chemical Risk: Science and Society
Science/Engineering Telefoncoaching: So machen Sie aus Ihren Mitarbeitern Telefonprofis
Science/Engineering Wireless Communications (Wiley - IEEE)
Science/Engineering Posttraumatische Belastungsstörungen (German Edition)
Science/Engineering Lernplattformen in Schulen: Ansätze für E-Learning und Blended Learning in Präsenzklassen (1 Auflage)
Science/Engineering Stochastik für Einsteiger: Eine Einführung in die faszinierende Welt des Zufalls. Mit über 220 Übungsaufgaben und Lösungen {Repost}
Science/Engineering Testtheorie und Fragebogenkonstruktion (Springer-Lehrbuch)
Science/Engineering Centrifugal Pumps, 2nd Edition
Science/Engineering Computational Intelligence for Modelling and Prediction (Studies in Computational Intelligence) 1 edition {Repost}
Science/Engineering Networks, Crowds, and Markets: Reasoning About a Highly Connected World {repost}
Science/Engineering Introduction to Biophotonics (repost)
Science/Engineering The Art and Science of Psychotherapy (repost)
Science/Engineering Advances in Chemical Physics - Volume 15: Stochastic Processes in Chemical Physics
Science/Engineering "Emulsion Science: Basic Principles" (repost)
Science/Engineering Elementary Principles of Chemical Processes 3rd edition
Science/Engineering Boundary Element Analysis (repost)
Science/Engineering Collection of books on physics 2
Science/Engineering A Practical Handbook of Preparative HPLC by Donald A. Wellings (Repost)
Science/Engineering Reviews of Environmental Contamination and Toxicology 184 by George W. Ware
Science/Engineering Essentials of Toxic Chemical Risk: Science and Society
Science/Engineering Telefoncoaching: So machen Sie aus Ihren Mitarbeitern Telefonprofis
Science/Engineering Wireless Communications (Wiley - IEEE)
Science/Engineering Posttraumatische Belastungsstörungen (German Edition)
Science/Engineering Lernplattformen in Schulen: Ansätze für E-Learning und Blended Learning in Präsenzklassen (1 Auflage)
Science/Engineering Stochastik für Einsteiger: Eine Einführung in die faszinierende Welt des Zufalls. Mit über 220 Übungsaufgaben und Lösungen {Repost}
Science/Engineering Testtheorie und Fragebogenkonstruktion (Springer-Lehrbuch)
Science/Engineering Centrifugal Pumps, 2nd Edition
Science/Engineering Computational Intelligence for Modelling and Prediction (Studies in Computational Intelligence) 1 edition {Repost}
Science/Engineering Networks, Crowds, and Markets: Reasoning About a Highly Connected World {repost}
Science/Engineering Introduction to Biophotonics (repost)
Science/Engineering The Art and Science of Psychotherapy (repost)
Science/Engineering Advances in Chemical Physics - Volume 15: Stochastic Processes in Chemical Physics
Science/Engineering "Emulsion Science: Basic Principles" (repost)
Science/Engineering Elementary Principles of Chemical Processes 3rd edition
Science/Engineering Boundary Element Analysis (repost)
Science/Engineering Collection of books on physics 2
Science/Engineering A Practical Handbook of Preparative HPLC by Donald A. Wellings (Repost)
Science/Engineering Reviews of Environmental Contamination and Toxicology 184 by George W. Ware
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Science/Engineering Quantum Chemistry of Solids: The LCAO First Principles Treatment of Crystals
Posted on 2010-03-15
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More Robert A. Evarestov, "Quantum Chemistry of Solids: The LCAO First Principles Treatment of Crystals" Quantum Chemistry of Solids 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 (Hartree-Fock), density-based (DFT) and hybrid hamiltonians. The translation and site symmetry consideration is included to establish connection between k-space solid-state physics and real-space quantum chemistry methods in the framework of cyclic model of an infinite crystal. The inclusion of electron correlation effects for periodic systems is considered on the basis of localized crystalline orbitals. The possibilities of LCAO methods for chemical bonding analysis in periodic systems are discussed. The second part deals with the applications of LCAO methods for calculations of bulk crystal properties, including magnetic ordering and crystal structure optimization. The discussion of the results of some supercell calculations of point defects in non-metallic solids and of the crystalline surfaces electronic structure illustrates the efficiency of LCAO method for solids. Mirror -> MIRROR :
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