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As evident from the name, Materials Modelling (or Computational Materials Science as it is sometimes called) lies at the intersection of materials science and computational engineering. To answer this question, the level of education required depends entirely on what one intends to do with materials modelling. Materials science is quite interdisciplinary, ...


15

The missing semester: An MIT Course For a beginner in the field, most often the difficulty would be in working with unix-like environments, which is the only way to access many of the matter modeling software and probably the most convenient way to analyse the outputs of the calculations. And this is often learned the hard way by searching the internet on ...


13

I think that it is not the education per se (a Masters or PhD in Physics or Chemistry, for example), but the set of disciplines you take that will help you to better understand and work in the Materials Modeling area. Courses like Classical Mechanics, Electromagnetism, Quantum Mechanics, Statistical Mechanics and Solid State Physics are fundamental. Also, ...


12

In my experience the materials modelling field is unfortunately a bit niche to have a good ranking system. Having just done this to start my PhD, here are my tips. Supercomputing and IT Facilities Check out all the universities with good access to supercomputers, either operating their own on site or have a significant stake in a consortium. Not only will ...


11

For quantum Monte Carlo or exact/Lanczos diagonalization I recommend Computational Studies of Quantum Spin Systems by Anders Sandvik arXiv:1101.3281, or AIP Conf. Pro. 1297, 135 (2010). This review is designed to teach you how to write quantum Monte Carlo simulations of spin systems like the Heisenberg model. There are also example codes from the workshop on ...


11

Code can be used to automate, derive insights and to calculate more observations with the given set of data. Automation: This can be done via bash scripts or through the os module in python. This is an example bash script Deriving insights and data manipulation: This can be done using small python scripts and some modules that may come in handy are: numpy [...


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This question is quite generic but I always plug the online DFT book by Kitchin. Its a good resource showing how python can run VASP which is probably a good starting point.


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I strongly recommend you to visit the site of the North Carolina High School Computational Chemistry Server. They have a project for teachers and high school students to learn molecular simulations using DFT, Molecular Mechanics and Semi-Empirical methods.


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Explaining DFT even to a master's student is pretty hard... and to a high school student? Lol. In that case you're really restricted to a very ambiguous description. Unlike a master's student, they don't know (and you can't show them) what the exchange term is. Moreover, they don't (really) know what a wave function or state is. Because of this, you're ...


7

Why Bond Order? Bond order isn't terribly useful to a computationalist directly; however, it can be invaluable for translating Quantum Mechanical results into a framework thats readily understood by experimentalists. Experimental chemists tend to make predictions about material properties, reaction feasibility, molecular structure, etc. based on a ...


5

To make a start in answering this question, here is a review on "Computational predictions of energy materials using DFT" by Jain et al. (2016). The bar for inclusion was: examples where theoretical prediction has led to the experimental discovery of a new material or exposed an important technological facet of a known material. Table 1 contains ...


5

For Molecular Mechanics Allen & Tildesley. One of two molecular mechanics bibles. They have a github accounts with a ton of python and fortran codes Frenkel & Smit, and they have fortran 90 code that you can find. A solid reference book. D. C. Rapaport The Art of Molecular Simulation. Plenty of codes, written in C. Andrew Leach Molecular ...


4

According this guidance from the Boston University library: Copying up to three figures from any one source is considered fair use. direct link, see p. 14 If you want to play it extra safe (fair use is often a gray area) the publisher will probably have a link on the article listing for something like "reuse and permissions", where you can get ...


4

Depending on the license of the preprint you can use the figures from there, yes. Make sure you have checked the corresponding license and the things you need to do when reusing it (most of the times giving appropriate reference and license notes). Note that the final article of the journal might include some edited version of the images (review process), ...


3

First-principles (ab initio) materials simulation: Here is an online course: http://compmatphys.epotentia.com/ Description: It is possible to predict properties of materials “from scratch” or “ab initio”: by applying the laws of quantum physics to the atoms that make up the material. The methods for doing this have been developed by solid state physicists,...


2

In quantum mechanics state is represented by wave function while physical observables (such as energy, position, momentum etc) as operator. In quantum chemistry we are interested in obtaining energy of molecules, which is obtained as expectation value of the Hamiltonian. DFT is based on the realization that one does not need full information of the wave ...


2

I think that material modeling is made possible primarily due to physical models instead of mathematical/computational ones. A mathematical/computational model, per se, don't have any information/interpretation about the system. Once the physics behind the process/phenomenon is understood, it is modeled using tools like mathematics, as needed. Normally, in ...


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