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Hartree-Fock AB-initio Treatment of Crystalline Systems
Pisani, Cesare; Dovesi, Roberto; Roetti, Carla
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Description for Hartree-Fock AB-initio Treatment of Crystalline Systems
Paperback. Series: Lecture Notes in Chemistry. Num Pages: 200 pages, biography. BIC Classification: PHQ; PNRH; PNRS; PNT; UY. Category: (P) Professional & Vocational; (UP) Postgraduate, Research & Scholarly; (UU) Undergraduate. Dimension: 244 x 170 x 10. Weight in Grams: 361.
This book presents a computational scheme for calculating the electronic properties of crystalline systems at an ab-ini tio Hartree-Fock level of approximation. The first chapter is devoted to discussing in general terms the limits and capabilities of this approximation in solid state studies, and to examining the various options that are open for its implementation. The second chapter illustrates in detail the algorithms adopted in one specific computer program, CRYSTAL, to be submitted to QCPE. Special care is given to illustrating the role and in:fluence of computational parameters, because a delicate compromise must always be reached between accuracy and costs. ... Read more
This book presents a computational scheme for calculating the electronic properties of crystalline systems at an ab-ini tio Hartree-Fock level of approximation. The first chapter is devoted to discussing in general terms the limits and capabilities of this approximation in solid state studies, and to examining the various options that are open for its implementation. The second chapter illustrates in detail the algorithms adopted in one specific computer program, CRYSTAL, to be submitted to QCPE. Special care is given to illustrating the role and in:fluence of computational parameters, because a delicate compromise must always be reached between accuracy and costs. ... Read more
Product Details
Format
Paperback
Publication date
1988
Publisher
Springer-Verlag Berlin and Heidelberg GmbH & Co. KG Germany
Number of pages
200
Condition
New
Series
Lecture Notes in Chemistry
Number of Pages
193
Place of Publication
Berlin, Germany
ISBN
9783540193173
SKU
V9783540193173
Shipping Time
Usually ships in 15 to 20 working days
Ref
99-15
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