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Matter Modeling : Recent Questions and Answers (Page 3)

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

LAMMPS code that I wrote not behaving as expected. Some issue with the group & region commands

I am actually working on SARS-CoV-2 proteins. Specifically I am trying to tribologically disengage the Spike Glycoprotein from the Membrane protein using LAMMPS. The method is to use amorphous carbon...

Asked on 12/07/2021 by SaiSmaran S B PES1201701189PES

1 answer

Standard values for level of convergence

In matter modelling we use self consistent approaches for calculating different properties. Many DFT codes find the ground state of the system by determining total energy self consistently. Going through...

Asked on 12/07/2021

1 answer

What are some codes available for Dynamical Mean Field Theory (DMFT)?

One particularly field of matter modeling is that of strongly correlated materials, heavy-fermion compounds with partially filled 4f or 5f orbitals. In brief, these are materials whose complex...

Asked on 12/04/2021

3 answer

What are the types of Quantum Molecular Dynamics (QMD)?

In similar spirit to recent questions on Quantum Monte Carlo, ab-initio Molecular Dynamics, types of SCF, and others, I would like to ask: What are the types...

Asked on 12/04/2021

1 answer

More matter modeling codes or better codes?

We face a reality that we have many codes to do matter modeling simulations (as described here). This is good. But, how good is it, really? For any beginner...

Asked on 12/02/2021

2 answer

Property related with Berry curvature: $Omega_{n,munu}=-Omega_{n,numu}$

I read in David Vanderbilt's book named "Berry Phases in Electronic Structure Theory - Electric Polarization, Orbital Magnetization and Topological Insulators" the definition of Berry curvature: "Berry curvature $Omega(mathbf{lambda})$...

Asked on 12/02/2021

1 answer

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

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