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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.

Prediction and Calculation of Crystal Structures

2014-05-06 Science
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Release : 2014-05-06
Genre : Science
Kind : eBook
Book Rating : 74X/5 ( reviews)

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Book Synopsis Prediction and Calculation of Crystal Structures by : Sule Atahan-Evrenk

Download or read book Prediction and Calculation of Crystal Structures written by Sule Atahan-Evrenk. This book was released on 2014-05-06. Available in PDF, EPUB and Kindle. Book excerpt: The series Topics in Current Chemistry presents critical reviews of the present and future trends in modern chemical research. The scope of coverage is all areas of chemical science including the interfaces with related disciplines such as biology, medicine and materials science. The goal of each thematic volume is to give the non-specialist reader, whether in academia or industry, a comprehensive insight into an area where new research is emerging which is of interest to a larger scientific audience. Each review within the volume critically surveys one aspect of that topic and places it within the context of the volume as a whole. The most significant developments of the last 5 to 10 years are presented using selected examples to illustrate the principles discussed. The coverage is not intended to be an exhaustive summary of the field or include large quantities of data, but should rather be conceptual, concentrating on the methodological thinking that will allow the non-specialist reader to understand the information presented. Contributions also offer an outlook on potential future developments in the field. Review articles for the individual volumes are invited by the volume editors. Readership: research chemists at universities or in industry, graduate students.

Methods and Applications of Crystal Structure Prediction

2018 Crystal growth
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Author :
Release : 2018
Genre : Crystal growth
Kind : eBook
Book Rating : 709/5 ( reviews)

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Book Synopsis Methods and Applications of Crystal Structure Prediction by : Royal Society of Chemistry

Download or read book Methods and Applications of Crystal Structure Prediction written by Royal Society of Chemistry. This book was released on 2018. Available in PDF, EPUB and Kindle. Book excerpt: This volume gathers key researchers representing the full scientific scope of the crystal structure prediction.

Predictions of Crystal Structures from First Principles

2007
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Author :
Release : 2007
Genre :
Kind : eBook
Book Rating : /5 ( reviews)

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Book Synopsis Predictions of Crystal Structures from First Principles by :

Download or read book Predictions of Crystal Structures from First Principles written by . This book was released on 2007. Available in PDF, EPUB and Kindle. Book excerpt: A recently developed method denoted as SAPT(DFT), which applies symmetry-adapted perturbation theory (SAPT) based on Kohn-Sham orbitals and orbital energies and includes the dispersion component obtained using frequency-dependent density susceptibilities from density functional theory (DFT), has been shown to provide as accurate interaction energies as high-level wave function-based methods. At the same time, the former calculations can be performed at a greatly reduced computational cost compared to the latter, in fact, in a time comparable to supermolecular DFT calculations. The SAPT(DFT) method is particularly important for systems with a dominant dispersion component since the supermolecular DFT approach fails completely in this case. SAPT(DFT) was used to compute the interaction potential for the RDX dimer. This potential was applied to predictions of the properties of the RDX crystal in molecular dynamics simulations. The fully ab initio calculated properties are in excellent agreement with experiment and the predictions are even slightly better than achieved by empirical potentials fitted to the crystal experimental data.

First-Principles Prediction of Structures and Properties in Crystals

2019 Electronic books
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Author :
Release : 2019
Genre : Electronic books
Kind : eBook
Book Rating : 710/5 ( reviews)

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

Download or read book First-Principles Prediction of Structures and Properties in Crystals written by Dominik Kurzydlowski. This book was released on 2019. 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.

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