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Matter Modeling : Recent Questions and Answers (Page 9)

Find answers to your questions about Matter Modeling or help others by answering their Matter Modeling questions.

Supercell band structure unfolding advantages

I understand that some codes allow for or have external tools to perform band unfolding in super cell calculations. Normally these codes give band structures that are somewhat grainy...

Asked on 12/23/2020 by Tristan Maxson

2 answer

How do I predict the structure of a nanoparticle with Calypso and Quantum ESPRESSO?

I want to create a nanoparticle of CuO and predict it's structure. I've done unit cell relaxation with Quantum ESPRESSO. One tool to predict nanocluster structure is Calypso which is...

Asked on 12/11/2020

0 answer

How many GB of RAM would be needed for VASP to evaluate optical properties of a material?

Even though it is a powerful tool, Quantum ESPRESSO's hardware requirements are very high. For instance, to evaluate optical properties, even for structures with tens of atoms, Quantum ESPRESSO can...

Asked on 12/05/2020 by Anibal Bezerra

1 answer

Promising functionals for transition metal chemistry

I'm looking to get your opinions on the most promising density functionals to use for thermochemistry and kinetics of transition metal complexes. However, as eloquently laid out by Tom Manz...

Asked on 10/21/2020 by Andrew Rosen

0 answer

Atom legend in VESTA

Is it possible to to display the atom legend in VESTA and export the structure including the legend as a vector/raster image? I found this discussion from 2013...

Asked on 09/26/2020 by Achintha Ihalage

1 answer

Weyl Semimetal and Dirac semimetal

How to distinguish between a Weyl semimetal and a Dirac semimetal? Which calculations are required to check their existence? Which codes can be used?...

Asked on 08/19/2020 by Shahid Sattar

1 answer

Great computer graphics for matter modelling

I am trying to write some code to automatically generate a judicious set of graphics from DFT/fn-DMC calculations so that users can sanity check their results quickly. My literature review...

Asked on 08/11/2020 by user14717

1 answer

I wrote a Python code to do MD for a Lennard-Jones fluid but the VACF is wrong: What might be the problem?

I am trying to write a molecular dynamics simulation for a Lennard-Jones fluid in a box with periodic boundary conditions. The box has no net momentum. I am writing this...

Asked on 07/22/2020 by user207526

0 answer

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