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Matter Modeling : Recent Questions and Answers

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

Are there properties that can only be calculated with a given set-up?

If you do a bibliography search about the codes used in matter modeling, you will find a large list. I played with a few of them (both...

Asked on 11/24/2021

1 answer

What thermodynamic data is collected in order to build a CALPHAD model?

To build a model using the CALPHAD approach, i.e. Gibbs free energy as a function of composition and temperature, typically taking the form of a Redlich-Kister...

Asked on 11/18/2021

3 answer

Is there a way to obtain solution-phase dielectric constants?

I wish to calculate solution-phase dielectric constants (required for a Monte-Carlo model) for CoCl$_2$ and TaS$_2$ dissolved in DMF. Is it possible to estimate these constants from the...

Asked on 11/18/2021 by nathanielng

1 answer

What measured quantity can be associated to the value of the J parameter in the Heisenberg/Ising hamiltonians?

This question is related to other one here in the MatterModelingSE:Is it possible to calculate/estimate the value of the J parameter to be used in the Heisenberg/Ising hamiltonians?Here J...

Asked on 11/15/2021

1 answer

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

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