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Matter Modeling : Recent Questions and Answers (Page 4)

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

How can I calculate the Poisson ratio of an amorphous material with LAMMPS?

I noticed that we can calculate the Poisson ratio of a crystalline metals with LAMMPS. I wonder if we can use that example for a metallic glass! If no, is...

Asked on 11/12/2021

1 answer

Examples of matter modeling in fiction

Can you remember any example of a work of fiction, for example, movie, book, short story, anime, et cetera, where computational matter modeling was an important plot device? I'm looking...

Asked on 11/10/2021

1 answer

How is SIESTA and TranSIESTA different from plane wave DFT codes?

This question is complementary to a previous question. I have experience with the plane-wave DFT codes VASP and Quantum ESPRESSO. I would like to try SIESTA for the main...

Asked on 11/10/2021

1 answer

Supercomputers around the world, which allow access for researchers outside the country

In a previous question it has been shown the computation capabilities of the countries all over the world. However, if I didn't miss something, the use of such supercomputers...

Asked on 11/10/2021

1 answer

What ab initio methods are better suited to modelling disorder in materials?

In contrast to the perfect periodic bulk materials, now computational approaches are moving towards modeling ‘real’ materials or solid solutions with dopants, dislocations, grain boundaries, and interfaces [1]. For...

Asked on 11/07/2021

3 answer

How to interpret molden AO/MO coefficients?

A simple calculation with Molpro 2012 on H2 molecule in cc-pvtz basis produces a molden file with 28 molecular orbitals. Each MO is defined with 30 AO/MO coefficient, but the...

Asked on 11/07/2021

1 answer

How do I extract a molecular structure from a CIF file?

When I open a CIF file of a crystal structure in a typical molecular editor like Avogadro, then I just see a few symmetry-unique atoms scattered around the unit cell....

Asked on 11/07/2021

7 answer

Frameworks for materials modeling at the mesoscopic scale

The mechanical, chemical, and electronic properties of materials change depending on the scale at which we are measuring.Scales typically range from the nano to micro to macro levels. My...

Asked on 11/04/2021

2 answer

How to understand the time-reversal symmetry in graphene?

A lot of references say that the Dirac cone in graphene is protected by inversion and time-reversal symmetries. How can one understand this statement? How can one show explicitly that...

Asked on 11/04/2021

1 answer

How big should a supercell be in phonon calculations?

Is 2x2x2 enough, or is larger needed? I know that a convergence test must be carried out, but increasing supercell size enormously increases computational time, and I am using the...

Asked on 08/19/2021

3 answer

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