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ERIC Number: EJ1170377
Record Type: Journal
Publication Date: 2018-Feb
Pages: 7
Abstractor: As Provided
ISBN: N/A
ISSN: ISSN-0021-9584
Extended Hu¨ckel Calculations on Solids Using the Avogadro Molecular Editor and Visualizer
Avery, Patrick; Ludoweig, Herbert; Autschbach, Jochen; Zurek, Eva
Journal of Chemical Education, v95 n2 p331-337 Feb 2018
The "Yet Another extended Hu¨ckel Molecular Orbital Package" (YAeHMOP) has been merged with the Avogadro open-source molecular editor and visualizer. It is now possible to perform YAeHMOP calculations directly from the Avogadro graphical user interface for materials that are periodic in one, two, or three dimensions, and to visualize band structures, total and projected density of states, and crystal orbital overlap/ Hamilton populations (COOPs/COHPs). Calculations on graphite, silicon, sodium, and a one-dimensional hydrogen chain are provided to illustrate the functionality. Similar exercises have been carried out in an upper-level undergraduate quantum theory course.
Division of Chemical Education, Inc and ACS Publications Division of the American Chemical Society. 1155 Sixteenth Street NW, Washington, DC 20036. Tel: 800-227-5558; Tel: 202-872-4600; e-mail: eic@jce.acs.org; Web site: http://pubs.acs.org/jchemeduc
Publication Type: Journal Articles; Reports - Descriptive
Education Level: Higher Education
Audience: N/A
Language: English
Sponsor: National Science Foundation (NSF)
Authoring Institution: N/A
Grant or Contract Numbers: DMR1505817|CHE1560881|ACI1547580