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An Analysis for some Methods and Algorithms of Quantum Chemistry

 

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  • Product Description
 

In the field of ab-initio calculation of theproperties of atoms, molecules and solids, the solution of the electronic Schr”dinger equation,an operator eigenvalue equation for the Hamiltonianof the system, plays a major role. Of utmost significance is thelowest eigenvalue of this Hamiltonian, representing the ground state energy of the system.To meet the requirements of the multitude of possibleapplications of the electronic Schr”dinger equation,the last decades have seen the development of avariety of different methods designed to approximate the solution of this extremelyhigh-dimensional minimization problem.The present work delivers amathematical analysis for aspects of some of these methods used in the context of quantumchemistry calculation. Three approaches used in the algorithmic treatment ofthe electronic Schr”dinger equation are analysed in detail: A "direct minimization" scheme used inHartree-Fock, Kohn-Sham and in CI calculations, the Coupled Cluster method, being of high practicalsignificance in calculations where high accuracy is demanded, and the common acceleration technique DIIS.

Product Specifications
SKU :COC99319
AuthorThorsten Rohwedder
LanguageEnglish
BindingPaperback
Number of Pages136
Publishing Year2011-05-05T00:00:00.000
ISBN978-3838126074
Edition1 st
Book TypeMathematics & science
Country of ManufactureIndia
Product BrandNot defined
Product Packaging InfoBox
In The Box1 Piece
Product First Available On ClickOnCare.com2015-08-18 00:00:00