Quantum Chemistry, Solid-state Physics, and Computational Methods
Author: Per-Olov Lowdin
Publisher:
Published: 1990
Total Pages:
ISBN-13:
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Author: Per-Olov Lowdin
Publisher:
Published: 1990
Total Pages:
ISBN-13:
DOWNLOAD EBOOKAuthor: F. Herman
Publisher: Springer Science & Business Media
Published: 2012-12-06
Total Pages: 387
ISBN-13: 1468420135
DOWNLOAD EBOOKDuring the past few years, there has been dramatic progress in theoretical and computational studies of large molecules and local ized states in solids. Various semi-empirical and first-principles methods well known in quantum chemistry have been applied with considerable success to ever larger and more complex molecules, including some of biological importance, as well as to selected solid state problems involving localized electronic states. In creasingly, solid state physicists are adopting a molecular point of view in attempting to understand the nature of electronic states associated with (a) isolated structural and chemical defects in solids; (b) surfaces and interfaces; and (c) bulk disordered solids, most notably amorphous semiconductors. Moreover, many concepts and methods already widely used in solid state physics are being adapted to molecular problems. These adaptations include pseudopotentials, statistical exchange approxi mations, muffin-tin model potentials, and multiple scattering and cellular methods. In addition, many new approaches are being de vised to deal with progressively more complex molecular and local ized electronic state problems.
Author: Richard Dronskowski
Publisher: John Wiley & Sons
Published: 2008-01-08
Total Pages: 300
ISBN-13: 3527612297
DOWNLOAD EBOOKThis is the first book to present both classical and quantum-chemical approaches to computational methods, incorporating the many new developments in this field from the last few years. Written especially for "non"-theoretical readers in a readily comprehensible and implemental style, it includes numerous practical examples of varying degrees of difficulty. Similarly, the use of mathematical equations is reduced to a minimum, focusing only on those important for experimentalists. Backed by many extensive tables containing detailed data for direct use in the calculations, this is the ideal companion for all those wishing to improve their work in solid state research.
Author: N. Yngve Ohrn
Publisher:
Published: 1991
Total Pages: 0
ISBN-13: 9780471573494
DOWNLOAD EBOOKAuthor:
Publisher:
Published: 1987
Total Pages:
ISBN-13:
DOWNLOAD EBOOKAuthor: Per-Olov Lowdin
Publisher:
Published: 1987
Total Pages: 768
ISBN-13:
DOWNLOAD EBOOKAuthor: International Symposium on Quantum Chemistry, Solid State Theory, and Computational Methods
Publisher:
Published: 1988
Total Pages:
ISBN-13:
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Publisher:
Published: 1987
Total Pages:
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DOWNLOAD EBOOKAuthor: Robert A. Evarestov
Publisher: Springer Science & Business Media
Published: 2013-01-19
Total Pages: 745
ISBN-13: 3642303560
DOWNLOAD EBOOKQuantum 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 Hartree-Fock(HF), Density Function theory(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. 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. In the second edition two new chapters are added in the application part II of the book. Chapter 12 deals with the recent LCAO calculations and illustrates the efficiency of the scalar-relativistic LCAO method for solids, containing heavy atoms. Chapter 13 deals with the symmetry properties and the recent applications of LCAO method to inorganic nanotubes. New material is added to chapter 9 devoted to LCAO calculations of perfect-crystal properties. The possibilities of LCAO method for calculation of the high-frequency dielectric constants of crystals and the description of phase transitions in solids are discussed. The efficiency of LCAO method in the quantum-mechanics-molecular dynamics approach to the interpretation of x-ray absorption and EXAFS spectra is illustrated. A new section is devoted to recent LCAO calculations of electronic, vibrational and magnetic properties of tungstates MeWO4 (Me: Fe,Co,Ni,Cu,Zn,Cd).
Author:
Publisher:
Published: 1990
Total Pages: 892
ISBN-13: 9780471545996
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