19 votes

Is it better for me to study chemistry or physics?

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 ...
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  • 291
13 votes

Is it better for me to study chemistry or physics?

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 ...
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  • 28.8k
12 votes

What are some open-source all-electron DFT alternatives to Wien2K?

Elk Free, and can be redistributed or modified under the terms of GPU General Public Licesence. Well explained on this webpage. Well documented in this PDF file. Interacts with the following codes: ...
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  • 28.8k
12 votes

Labeling of high symmetry points in Brillouin zone

I think the naming conventions are standardized and people computing band structures employ them directly. I will break down the high-symmetry points for a 2-D brillouin zone and post very good ...
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  • 2,212
12 votes

Is it better for me to study chemistry or physics?

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 ...
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  • 19k
11 votes

Is it better for me to study chemistry or physics?

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 ...
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  • 111
11 votes
Accepted

Increasing k-point grid to take DOS calculation

This depends a lot on how the DOS is calculated. I don't know the options one has for this when using VASP or SIESTA, but I am aware of different approaches. The central problem is that you don't know ...
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11 votes

Good books about computational chemistry of solid state materials for newbie

Its a bit more on the physics side but for solid-state physics I quite liked the "The Oxford Solid State Basics". Its a very good intro because its quite short so you can actually go through ...
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  • 341
10 votes

Is it better for me to study chemistry or physics?

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 ...
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  • 457
10 votes
Accepted

Morse potential for phonons in solids instead of the harmonic potential approximation?

Some people do: In this paper there is a system coupled to a bath of Morse oscillators rather than a bath of harmonic oscillators, but it is not exactly solvable, they used a numerical approach called ...
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  • 28.8k
10 votes

Good books about computational chemistry of solid state materials for newbie

This website CompMatPhys is an excellent starting point. It is free and self paced, and the videos are really good. It was linked by Jack, as an answer to a different question. I will find it and ...
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10 votes

Why the band structure of a slab is not smooth?

1. Is it possible that the energy gap of the material is direct in the bulk but indirect in the slab? Yes, this is possible (as is the reverse). The 2D slab does not have the same symmetry as the full ...
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  • 3,947
9 votes
Accepted

How to understand the crystal field splitting of d-orbitals in a trigonal prismatic geometry?

Is that related to crystal splitting? Yes. In case there are any doubts, the caption to the figure does make it clear that it's related to crystal field splitting, "(d) The splitting of d ...
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  • 4,238
9 votes
Accepted

What class of materials are closest to realizing the tunable coupling Hamiltonian?

Realizing this Hamiltonian in a natural material I cannot imagine a material in which all nearest-neighbor spin-spin interactions can be adjusted arbitrarily at the same time. Spin-spin couplings ...
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  • 28.8k
9 votes

What are some open-source all-electron DFT alternatives to Wien2K?

Elk / EXCITING Like @Nike Dattani suggested, Elk is an open-source well-documented FP-LAPW DFT package. Also, LAPW stands for Linearly-Augmented Plane Wave. Singh's book is an excellent introduction ...
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  • 439
9 votes

Is it better for me to study chemistry or physics?

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 ...
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  • 191
9 votes

Is it better for me to study chemistry or physics?

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 ...
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9 votes
Accepted

Which software is suitable for visualizing the electron wavefunctions in a crystal?

The sisl python package might be useful to you. It has: Tools to build hamiltonians with user-defined basis orbitals. A very high level API to visualize the most ...
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9 votes
Accepted

Can deformation potential theory be applied to 2D and 1D systems?

Deformation potential theory is almost always used to study 2D materials. The first line of the abstract of the original Bardeen-Shockley paper mentions "deformations of the crystal lattice"....
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  • 28.8k
8 votes

What will break the time-reversal symmetry?

I will first take a generic view-point and then quote some examples in condensed matter & materials modeling. Time-reversal symmetry is one of two discrete symmetries usually discussed in the ...
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  • 2,212
8 votes

What will break the time-reversal symmetry?

Another way to explicitly break time-reversal symmetry is by applying circularly polarized light. Under time reversal, left circularly polarized light transforms to right circularly polarized light, ...
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  • 4,238
7 votes

How to calculate the orthogonal representation of a HCP cell?

I understand that you are trying to implement cell lists. For orthogonal unit cell (or even better - cubic) the cells that subdivide the unit cell are nicely aligned with the unit cell. Wikipedia has ...
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  • 1,485
7 votes

Methods to determine the vacuum level in 2D compounds in the presence of dipoles

The purpose of the dipole correction is to remove the spurious electric field that arises between the polarized 2d layer and its periodic replica (think of the correction as if it made your ...
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7 votes
Accepted

Why is the planewave codes ecosystem healthier on free/opensource software adoption, when compared to codes supporting atom-centered orbitals?

Disclaimer: These are just some observations; I don't claim to know the answer to this question. There's a lot of overlap between both camps, but I think people tend to stick mostly with one kind of ...
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7 votes
Accepted

Why the band structure of a slab is not smooth?

You should take Binh Tien's advice for the continuity part of your problem. It has also been answered somewhat here: How to ensure a smooth band structure? As for the gap issue, adding to Phil Hasnip'...
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  • 1,256
7 votes

Mobility and chemical potential

In this case, $\mu$ refers to the chemical potential. The reason it is given as $\mu-E_f$ is simply to highlight that the "zero" has been set to the Fermi-level of the reference calculation (...
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  • 3,947
6 votes

Is it better for me to study chemistry or physics?

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 ...
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  • 61
6 votes

Is it better for me to study chemistry or physics?

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 ...
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  • 61
6 votes

Is it better for me to study chemistry or physics?

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 ...
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  • 161
6 votes

Morse potential for phonons in solids instead of the harmonic potential approximation?

Even in treating molecular vibrations, the Morse potential is not always the best, because: There's cases where the potential is more "harmonic" than "Morse-like", for example in ...
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  • 1,084

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