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exercises:2014_ethz_mmm:tio2_gap

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exercises:2014_ethz_mmm:tio2_gap [2014/04/11 08:14] sclelia |
exercises:2014_ethz_mmm:tio2_gap [2014/10/15 13:32] (current) oschuett |
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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: https://www.sciencemag.org/content/321/5890/792.full | + | 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]] |

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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===== Required files ===== | ===== Required files ===== | ||

==== Parameters for Truncated Coulomb Potential ==== | ==== Parameters for Truncated Coulomb Potential ==== | ||

- | {{:exercise:t_c_g.dat.gz| Download here}} | + | {{t_c_g.dat.gz| Download here}} |

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==== Restart wave-function ==== | ==== Restart wave-function ==== | ||

This is useful to speed up the calculation | This is useful to speed up the calculation | ||

- | {{:exercise:tio2_pbe-restart.wfn.gz| Download here}} | + | {{tio2_pbe-restart.wfn.gz| Download here}} |

<note> These files are compressed with gzip. To unpack them run: | <note> These files are compressed with gzip. To unpack them run: |

exercises/2014_ethz_mmm/tio2_gap.1397204047.txt.gz ยท Last modified: 2014/04/11 08:14 by sclelia

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