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Quantum-Mechanical Ab-initio Calculation of the Properties of Crystalline Materials

2012-12-06 Science
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Release : 2012-12-06
Genre : Science
Kind : eBook
Book Rating : 787/5 ( reviews)

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Book Synopsis Quantum-Mechanical Ab-initio Calculation of the Properties of Crystalline Materials by : Cesare Pisani

Download or read book Quantum-Mechanical Ab-initio Calculation of the Properties of Crystalline Materials written by Cesare Pisani. This book was released on 2012-12-06. Available in PDF, EPUB and Kindle. Book excerpt: A number of general-purpose, reasonably accurate and well-tested ab-initio codes for crystals are discussed in this book. The aim is to expand competence of their application in material sciences and solid-state physics. The book addresses particularly readers with a general knowledge in quantum chemistry and intends to give a deeper insight into the special algorithms and computational techniques in ab-initio computer codes for crystals. Three different programs which are available to all interested potential users on request are presented.

Hartree-Fock Ab Initio Treatment of Crystalline Systems

2012-12-06 Science
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Release : 2012-12-06
Genre : Science
Kind : eBook
Book Rating : 858/5 ( reviews)

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Book Synopsis Hartree-Fock Ab Initio Treatment of Crystalline Systems by : Cesare Pisani

Download or read book Hartree-Fock Ab Initio Treatment of Crystalline Systems written by Cesare Pisani. This book was released on 2012-12-06. Available in PDF, EPUB and Kindle. Book excerpt: 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. The third chapter describes a number of applications, in order to clarify the possible use of this kind of programs in solid state physics and chemistry. Appendices A, B, and C contain various standard expressions, formulae, and definitions that may be useful for reference purposes; appendix D is intended to facilitate the interpretations of symbols, conventions, and acronyms that occur in the book. Thanks are due to all those who have contributed to the implementation and test of the CRYSTAL program, especially to V.R. Saunders and M. Causal, and to F. Ricca, E. Ferrero, R. Or lando, E. Ermondi, G. Angonoa, P. Dellarole, G. Baracco.

First-Principles Prediction of Structures and Properties in Crystals

2019-10-25 Science
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Release : 2019-10-25
Genre : Science
Kind : eBook
Book Rating : 708/5 ( reviews)

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Book Synopsis First-Principles Prediction of Structures and Properties in Crystals by : Dominik Kurzydlowsk

Download or read book First-Principles Prediction of Structures and Properties in Crystals written by Dominik Kurzydlowsk. This book was released on 2019-10-25. Available in PDF, EPUB and Kindle. Book excerpt: The term “first-principles calculations” is a synonym for the numerical determination of the electronic structure of atoms, molecules, clusters, or materials from ‘first principles’, i.e., without any approximations to the underlying quantum-mechanical equations. Although numerous approximate approaches have been developed for small molecular systems since the late 1920s, it was not until the advent of the density functional theory (DFT) in the 1960s that accurate “first-principles” calculations could be conducted for crystalline materials. The rapid development of this method over the past two decades allowed it to evolve from an explanatory to a truly predictive tool. Yet, challenges remain: complex chemical compositions, variable external conditions (such as pressure), defects, or properties that rely on collective excitations—all represent computational and/or methodological bottlenecks. This Special Issue comprises a collection of papers that use DFT to tackle some of these challenges and thus highlight what can (and cannot yet) be achieved using first-principles calculations of crystals.

Electronic Structure Methods for Complex Materials

2012-05-17 Science
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Release : 2012-05-17
Genre : Science
Kind : eBook
Book Rating : 065/5 ( reviews)

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Book Synopsis Electronic Structure Methods for Complex Materials by : Wai-Yim Ching

Download or read book Electronic Structure Methods for Complex Materials written by Wai-Yim Ching. This book was released on 2012-05-17. Available in PDF, EPUB and Kindle. Book excerpt: Density functional theory (DFT) has blossomed in the past few decades into a powerful tool that is used by experimentalists and theoreticians alike. This book highlights the extensive contributions that the DFT-based OLCAO method has made to progress in this field, and it demonstrates its competitiveness for performing ab initio calculations on large and complex models of practical systems. A brief historical account and introduction to the elements of the theory set the stage for discussions on semiconductors, insulators, crystalline metals and alloys, complex crystals, non-crystalline solids and liquids, microstructure containing systems and those containing impurities, defects, and surfaces, biomolecular systems, and the technique of ab initio core level spectroscopy calculation.

New Methods for Ab Initio Quantum Mechanical Calculations in Molecular and Crystalline Systems

1994 Electronic dissertations
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Release : 1994
Genre : Electronic dissertations
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Book Synopsis New Methods for Ab Initio Quantum Mechanical Calculations in Molecular and Crystalline Systems by : Jean-Marc Langlois

Download or read book New Methods for Ab Initio Quantum Mechanical Calculations in Molecular and Crystalline Systems written by Jean-Marc Langlois. This book was released on 1994. Available in PDF, EPUB and Kindle. Book excerpt:

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