Read Quantum Chemistry of Solids

Quantum Chemistry of Solids

Robert A. Evarestov

4.9/5 (9415 ratings)

Description:"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.We have made it easy for you to find a PDF Ebooks without any digging. And by having access to our ebooks online or by storing it on your computer, you have convenient answers with Quantum Chemistry of Solids. To get started finding Quantum Chemistry of Solids, you are right to find our website which has a comprehensive collection of manuals listed.
Our library is the biggest of these that have literally hundreds of thousands of different products represented.

Pages: —

Format: PDF, EPUB & Kindle Edition

Publisher: —

Release: —

ISBN

Description: "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.We have made it easy for you to find a PDF Ebooks without any digging. And by having access to our ebooks online or by storing it on your computer, you have convenient answers with Quantum Chemistry of Solids. To get started finding Quantum Chemistry of Solids, you are right to find our website which has a comprehensive collection of manuals listed.
Our library is the biggest of these that have literally hundreds of thousands of different products represented.

Special Offer | $0.00

Special Offer! | $0.00

Quantum Chemistry of Solids

Quantum Chemistry of Solids

More Books

Site Symmetry in Crystals: Theory and Applications (Springer Series in Solid-state Sciences)

Site Symmetry in Crystals: Theory and Applications (Springer Series in Solid-state Sciences)

Quantum Chemistry of Solids: LCAO Treatment of Crystals and Nanostructures (Springer Series in Solid-State Sciences, 153)

Quantum Chemistry of Solids: LCAO Treatment of Crystals and Nanostructures (Springer Series in Solid-State Sciences, 153)

Quantum Chemistry of Solids: LCAO Treatment of Crystals and Nanostructures

Quantum Chemistry of Solids: LCAO Treatment of Crystals and Nanostructures

Quantum Chemistry of Solids: LCAO Treatment of Crystals and Nanostructures, 2nd Edition (Springer Series in Solid-State Sciences, Volume 153) [Special Indian Edition - Reprint Year: 2020]

Quantum Chemistry of Solids: LCAO Treatment of Crystals and Nanostructures, 2nd Edition (Springer Series in Solid-State Sciences, Volume 153) [Special Indian Edition - Reprint Year: 2020]

Site Symmetry in Crystals: Theory and Applications (Springer Series in Solid-State Sciences Book 108)

Site Symmetry in Crystals: Theory and Applications (Springer Series in Solid-State Sciences Book 108)

Theoretical Modeling of Inorganic Nanostructures

Theoretical Modeling of Inorganic Nanostructures

Quantum Chemistry of Solids: The LCAO First Principles Treatment of Crystals (Springer Series in Solid-State Sciences)

Quantum Chemistry of Solids: The LCAO First Principles Treatment of Crystals (Springer Series in Solid-State Sciences)

Quantum Chemistry of Solids: The LCAO First Principles Treatment of Crystals (Springer Series in Solid-State Sciences Book 153)

Quantum Chemistry of Solids: The LCAO First Principles Treatment of Crystals (Springer Series in Solid-State Sciences Book 153)