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9 votes
Accepted

How to do simulation when two atoms exist in the same coordinate position in the lattice?

You cannot have two atoms at the same coordinate position. The idea behind fraction occupancy is that, in a sufficient large cell, some positions will be occupied "alternated" by two ...
Camps's user avatar
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9 votes
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What ab initio methods are better suited to modelling disorder in materials?

Better late than never for a partial answer. I have worked with modeling the disorder of coverage on surfaces of materials. Recently we published a paper where we give a very general approach to ...
Tristan Maxson's user avatar
8 votes

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

A very neat recent development for the modelling of disorder is the so-called localization landscape theory, first introduced here. Consider a general Hamiltonian $\hat{H}=-\frac{\hbar^2}{2m}\nabla^2+...
ProfM's user avatar
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6 votes
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Order Parameter for Water in an MD Trajectory: Understanding Changes in Oxygen-Oxygen-Oxygen Triplet Angular Distributions

While there are a number of order parameters which can track the phase transitions and other physio-chemical changes, what you are asking here is about the tetrahedral orientational factor (OTO) which ...
mykd's user avatar
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4 votes
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How to accelerate mcsqs to get quasi-random structure?

mcsqs is not supported by mpi. Each process of mcsqs can be run on only one core. However, as a Monte Carlo method, you can still parallelize. You can concurrently run multiple processes on different ...
Akram Hafez's user avatar
3 votes

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

Coherent Potential Approximation (CPA) Method. This method is implemented successfully in the first-principles matter modeling packages Questaal and EMTO. You can find a general introduction about CPA ...
Jack's user avatar
  • 15.2k

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