Discovery and Design of Functional Materials: Integration of Database Searching and First Principles Calculations

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1-s2.0-S1875389212013168-main.pdf (532.45 KB)

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https://www.sciencedirect.com/science/article/pii/S1875389212013168

Permanent Link

https://doi.org/10.1016/j.phpro.2012.05.003
 http://hdl.handle.net/11603/41730

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UMBC Chemistry & Biochemistry Department

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Author/Creator ORCID

https://orcid.org/0000-0002-7971-4772

Date

2012-01-01

Type of Work

journal articles
Text

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Program

Citation of Original Publication

Bennett, Joseph W. “Discovery and Design of Functional Materials: Integration of Database Searching and First Principles Calculations.” Physics Procedia, Proceedings of the 25th Workshop on Computer Simulation Studies in Condensed Matter Physics, vol. 34 (January 2012): 14–23. https://doi.org/10.1016/j.phpro.2012.05.003.

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Attribution-NonCommercial-NoDerivs 3.0 Unported

Subjects

UMBC High Performance Computing Facility (HPCF)
First-Principles Calculations
Database Searching
Open-Source Codes
Pseudopotential Design

Abstract

The development of strategies for the integration of crystallographic database searching with first-principles density functional methods for the discovery and design of novel functional materials is discussed. Qualitative guidelines for the design of norm-conserving designed nonlocal pseudopotentials developed for high-throughput searches are also discussed, as are the preliminary results of four underdeveloped families of functional materials.