19

I just joined this community to answer you after I've randomly seen your post, because I think there are a couple of important variables you may want to consider: your feelings and your intuition. You can rationally consider many variables, but you are very young and there may be topics that you like now that you will consider boring in the future, and the ...


17

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 ...


14

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, ...


13

As someone who did his undergrad in Canada, PhD in UK, and acquired post-PhD research experience in Japan, Singapore, USA, Germany, and again in Canada: I can say that the dilemma you're facing is a major disadvantage of the undergrad UK system. The UK system has many advantages too! But the flexibility is better in other countries such as Canada and US. ...


13

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 ...


12

As a Bachelor in Physics that do research in Material Science and in Drug Development, I have to recommend you to go for the Physics degree. Also, you have to be aware about the type/specialization of the Physics course. For example, my undergrad Physics course was focused in Solid State, so, we had Quantum Mechanics, Solid State Physics and Crystallographic,...


11

I'm a fellow Brit who did Chemistry as a first Degree, before moving into a hybrid chemistry/statistics PhD and now works as a software engineer. My suggestion is not to get too caught up in the exact subject that you are studying and consider the areas you are enjoying the most and find the course that fits your interests, regardless of course title. A good ...


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 [...


10

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.


10

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.


10

An Engineer's perspective: I started with a Bachelor's in Mechanical Engineering, and then moved to a Master's in Materials Science and Engineering. Worked for 4 years in the industry, and now came back to do a PhD in Materials Engineering. If I could go back, I would definitely do the same thing, but maybe invest more time in Physics along the way. Basic ...


9

I'm not working in material sciences but as a (particle) physicist I came into touch with solid physicists a lot. To elaborate: In particle physics, one of the main components is usually the scintillator crystal which is a very high advanced material. The material for it for an upcoming particle accelerator was entirely researched by our neighbour working ...


9

I studied physics and three of my family members studied chemistry. Don't worry too much about the choice. Any of those subjects will provide you with interesting study and enough career opportunities. Any scientific subject gets more interesting the harder you look at it (even Biology). You don't need lots of career opportunities, you only need a few. ...


9

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 ...


8

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 ...


6

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 ...


6

I think one thing missing from other commenters here is the fact that your university and PhD concentration diminishes in importance and relevance as you get older. This begins almost immediately out of your PhD. Nowadays, a successful researcher will work inside a highly interdisciplinary team and pick up skills in additional areas. You'll start out ...


6

I think Natural Sciences could be a good fit for you. I studied almost the same A Levels you did and couldn't decide whether I preferred Physics or Chemistry. Studying Natural Sciences allowed me to take courses in both, and to choose the areas I liked most and leave out the ones I didn't It's worth bearing in mind that these subjects change in content when ...


6

Being great at what you like doing will open far more doors for you. You will find that there is a lot more variety of jobs than you think, and you will find interesting opportunities by being at the top of your field. It sounds like you will really excel at chemistry, and being in a field you are excited about is a lot better (Personal satisfaction and for ...


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

I was in the same position as you 3 years ago! I liked chemistry the most and physics the second, but my dad is a physicist so he wanted me to study physics. I ended up choosing chemistry because math was never my strong point. My family eventually accepted me studying chemistry. I think what really matters is whether you can see yourself studying only the ...


4

I would take a total different approach to solving this. Rather than focusing on the topics and their relative difficulty etc. Try to envision a hard problem that you want to solve and work on for a long time and from that point of view you find the skills needed to solve that challenge. Eg., be problem focused rather than solution focused. It's a similar ...


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), ...


4

I disagree with the statement by Tyberius that: "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.". Bond order quantifies the number of electrons that are shared (technically, 'dressed exchanged') ...


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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