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exercises:2014_ethz_mmm:tio2_gap

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exercises:2014_ethz_mmm:tio2_gap [2014/04/10 15:34] oschuett [Parameters for Truncated Coulomb Potential] |
exercises:2014_ethz_mmm:tio2_gap [2014/10/15 12:44] oschuett exercise:tio2_gap renamed to exercise:2014_ethz_mmm:tio2_gap |
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====== TiO$_2$ Band Gap as a function of %hfx ====== | ====== TiO$_2$ Band Gap as a function of %hfx ====== | ||

- | One problem with standard DFT is that correlation effects can lead to errors in evaluating certain system properties, such as the band gap of semiconductors. More information can be found here: | + | One problem with standard DFT is that correlation effects can lead to errors in evaluating certain system properties, such as the band gap of semiconductors. More information can be found here: [[doi>10.1126/science.1158722]] |

- | <note todo> | + | |

- | LINK? | + | |

- | </note> | + | |

A common approach to correct for electronic self-interaction is the //ad hoc// mixing of a fraction of the exact Hartree-Fock exchange. The goal of this exercise is to identify the needed amount of exact Hartree-Fock exchange (%hfx) to correctly reproduce the anatase TiO$_2$ experimental band gap (3.2 eV). To do so, you will need to run at least 4 single point calculations on bulk TiO$_2$ with varying amount of exact exchange. | A common approach to correct for electronic self-interaction is the //ad hoc// mixing of a fraction of the exact Hartree-Fock exchange. The goal of this exercise is to identify the needed amount of exact Hartree-Fock exchange (%hfx) to correctly reproduce the anatase TiO$_2$ experimental band gap (3.2 eV). To do so, you will need to run at least 4 single point calculations on bulk TiO$_2$ with varying amount of exact exchange. | ||

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==== Basis Set ==== | ==== Basis Set ==== | ||

- | <code - BASIS_TiO > | + | <code - BASIS_TiO> |

# O | # O | ||

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''.cif'' = crystallographic information file | ''.cif'' = crystallographic information file | ||

- | <code - tio.cif > | + | <code - tio.cif> |

#====================================================================== | #====================================================================== | ||

exercises/2014_ethz_mmm/tio2_gap.txt · Last modified: 2014/10/15 13:32 by oschuett

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