# Tag Info

## Hot answers tagged density-functional-theory

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MoI3: Ref: http://www.2dmatpedia.org/2dmaterials/doc/2dm-699 Monolayer MoBr3 and MoCl3 can be obtained by modifying the structure of MoI3 with the provided parameters. 2D materials database: Ref: http://www.2dmatpedia.org/query?collection=2dmaterials&search_string=top-down Related: Reliability about the predicted two-dimensional crystal structures ...

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tldr; Use dispersion correction for optimization I asked a very similar question a few years ago. Many indications for dispersion corrections in density functional methods are for intermolecular interactions. Clearly these corrections are important in such intermolecular or long-range interactions (e.g., inter-layer spacing in a material.. far from the ...

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QSimulate They advertise their ability to perform high throughput quantum mechanical simulations as well as large scale simulations on their web page. An e-mail address is provided for collaboration inquiries and other questions. https://qsimulate.com/technology.html An exemplary application is reported here: https://arxiv.org/abs/2004.08725

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This answer is partly based on the Computational Materials Physics Course by Stefaan Cottenier. Follow the steps provided below: Prepare a text file with two columns, the first column being the unit cell volume (a.u^3 or Å^3) of each of your calculations, the second column being the corresponding total energy (Ry). Type ev.x in the terminal, which will ask ...

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Based on reference paper given above, the reference system of interest here is $\ce{Zn_{22}M_{2}O_{24}}$. As two $\ce{Zn}$ atoms were substituted by transition metal ($M=\ce{V}, \ce{Cr}, \ce{Mn}, \ce{Fe}, \ce{Co}, \ce{Ni}).$ Formation energy for doping is given as $E_f = E(doped_{\ce{ZnO}}) -E_{\ce{ZnO}}+2(\mu_{\ce{Zn}}+\mu_{\ce{Ni}})$ where \$ E(doped_{\ce{...

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I am assuming you mean just the electron density (as its typically referred to in my experience). In that case, if using VASP, you just set LCHARG = .TRUE. and you can load the CHGCAR file in a program such as VESTA. You can also view the charge density of a specific band / kpoint. This page on the VASP wiki will help you set up your desired calculation. ...

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