Extended Hückel Calculations on Solids Using the Avogadro Molecular Editor and Visualizer

Patrick Avery; Herbert Ludowieg; Jochen Autschbach; Eva Zurek

doi:10.1021/acs.jchemed.7b00698

Extended Hückel Calculations on Solids Using the Avogadro Molecular Editor and Visualizer

Patrick Avery
, Herbert Ludowieg
, Jochen Autschbach
, Eva Zurek

Chemistry

University at Buffalo

SUNY Buffalo

Research output: Contribution to journal › Article › peer-review

31 Scopus citations

Abstract

The "Yet Another extended Hückel Molecular Orbital Package" (YAeHMOP) has been merged with theAvogadro 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.

Original language	English
Pages (from-to)	331-337
Number of pages	7
Journal	Journal of Chemical Education
Volume	95
Issue number	2
DOIs	https://doi.org/10.1021/acs.jchemed.7b00698
State	Published - Feb 13 2018

Keywords

Computational Chemistry
Computer-Based Learning
Crystals/Crystallography
Graduate Education/Research
MO Theory
Materials Science
Physical Chemistry
Semiconductors
Theoretical Chemistry
Upper-Division Undergraduate

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10.1021/acs.jchemed.7b00698

Cite this

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title = "Extended H{\"u}ckel Calculations on Solids Using the Avogadro Molecular Editor and Visualizer",

abstract = "The {"}Yet Another extended H{\"u}ckel Molecular Orbital Package{"} (YAeHMOP) has been merged with theAvogadro 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.",

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doi = "10.1021/acs.jchemed.7b00698",

language = "English",

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T1 - Extended Hückel Calculations on Solids Using the Avogadro Molecular Editor and Visualizer

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AU - Ludowieg, Herbert

AU - Autschbach, Jochen

AU - Zurek, Eva

PY - 2018/2/13

Y1 - 2018/2/13

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AB - The "Yet Another extended Hückel Molecular Orbital Package" (YAeHMOP) has been merged with theAvogadro 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.

KW - Computational Chemistry

KW - Computer-Based Learning

KW - Crystals/Crystallography

KW - Graduate Education/Research

KW - MO Theory

KW - Materials Science

KW - Physical Chemistry

KW - Semiconductors

KW - Theoretical Chemistry

KW - Upper-Division Undergraduate

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DO - 10.1021/acs.jchemed.7b00698

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EP - 337

JO - Journal of Chemical Education

JF - Journal of Chemical Education

IS - 2

ER -

Extended Hückel Calculations on Solids Using the Avogadro Molecular Editor and Visualizer

Abstract

Keywords

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