20
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 ...
- 301
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 ...
- 33.6k
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:
...
- 33.6k
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 ...
- 2,332
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 ...
- 22.3k
12
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 ...
- 1,426
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 ...
- 111
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 ...
- 361
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 ...
- 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 ...
- 33.6k
10
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 ...
- 4,696
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 ...
- 1,040
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 ...
- 6,582
10
votes
Accepted
Difficulty in interpreting electronic band structures in solid state physics
One important step is to know how the Fermi energy ($E_F$) was treated. Some authors like to shift the band diagram after making $E_F=0$ (as looks like it was the case in the reference you cited) but ...
- 22.3k
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 ...
- 33.6k
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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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 ...
- 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 ...
- 91
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 ...
- 476
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"....
- 33.6k
9
votes
Accepted
What makes the inhomogeneous electron gas more interesting than its homogeneous counterpart?
The homogeneous electron gas is a fiction: it represents a system that is completely uniform and that has a constant, smooth positive background charge to make the system charge neutral.
However, the ...
- 18k
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 ...
- 2,332
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, ...
- 4,696
8
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 ...
- 2,534
8
votes
What makes the inhomogeneous electron gas more interesting than its homogeneous counterpart?
In contemporary Kohn-Sham DFT, the exchange and correlation energies are local quantities. If the electron density is slowly varying, the LDA form derived from a uniform electron gas is a zero'th ...
- 1,311
8
votes
Accepted
Simulated STM Image with Quantum-ESPRESSO's pp.x
A minimal input file
For simulated STM, you can use pp.x. A minimal input file might look like this:
...
- 2,101
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 ...
- 1,780
7
votes
What is the physical meaning of occupations='smearing' in Quantum ESPRESSO?
Smearing is a mathematical trick implemented in codes like quantum ESPRESSO so as to aid in convergence. It has no physical meaning. You could think of it as follows:
The orbitals are populated by ...
- 4,448
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 ...
- 2,534
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'...
- 1,377
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