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Open Source Software for the Predict...

Avery, Patrick Stuart.

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Open Source Software for the Prediction of Crystal Structures and the Analysis of Their Properties.

紀錄類型:	書目-電子資源 : Monograph/item
正題名/作者:	Open Source Software for the Prediction of Crystal Structures and the Analysis of Their Properties./
作者:	Avery, Patrick Stuart.
出版者:	Ann Arbor : ProQuest Dissertations & Theses, : 2019,
面頁冊數:	181 p.
附註:	Source: Dissertations Abstracts International, Volume: 80-12, Section: B.
Contained By:	Dissertations Abstracts International80-12B.
標題:	Computational physics. -
電子資源:	http://pqdd.sinica.edu.tw/twdaoapp/servlet/advanced?query=13807972
ISBN:	9781392268544

Open Source Software for the Prediction of Crystal Structures and the Analysis of Their Properties.
Avery, Patrick Stuart.

Open Source Software for the Prediction of Crystal Structures and the Analysis of Their Properties. - Ann Arbor : ProQuest Dissertations & Theses, 2019 - 181 p.

Source: Dissertations Abstracts International, Volume: 80-12, Section: B.

Thesis (Ph.D.)--State University of New York at Buffalo, 2019.

This item must not be sold to any third party vendors.

The prediction of crystal structures given only a composition is an invaluable tool for materials science. Structural knowledge can be useful not only for the interpretation of experimental results, but also for guidance towards the discovery of materials with desirable properties. In recent years, improvements in theoretical methodology and computational resources have increased the potential of crystal structure prediction (CSP) all the more.XTALOPT, an open source evolutionary algorithm for crystal structure prediction, was designed for these very purposes. CSP improvements in efficiency, methodology, and analysis capabilities are described herein and in XTALOPT's 10th, 11th, and 12th releases. Efficiency improvements include the creation of RANDSPG, an open source program for generating atomistic crystal structures with specific space groups, which has been implemented in XTALOPT. Methodology improvements include a guided search for superhard materials using a machine learning algorithm and a new fitness function, which has been used to successfully predict 43 new theoretical superhard carbon phases. Analysis improvements include the ability to generate a simulated x-ray diffraction pattern within XTALOPT.In addition to the prediction of crystal structures, software has been written to assist with analyzing their electronic structure. The open source chemical editor and visualizer AVOGADRO has been expanded so that extended Huckel calculations via the program YAEHMOP may be performed to obtain quick, qualitative band structures, density of states, and crystal orbital overlap populations (COOP). This software is particularly useful for preliminary analysis of electronic structure and as an educational tool.

ISBN: 9781392268544Subjects--Topical Terms:

3343998
Computational physics.

Open Source Software for the Prediction of Crystal Structures and the Analysis of Their Properties.
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