Questions tagged [soft-question]
Soft questions are for general overview questions.
18
questions
6
votes
0
answers
34
views
How useful were the materials found by GNoME?
In November 2023 DeepMind used an AI system Graph Networks for Materials Exploration or GNoME (I have no idea where the ‘o’ comes from) to find 421,000 new materials. Way more than had been found ...
- 61
6
votes
1
answer
180
views
Is there a dictionary for VASP tags to know what they stand for?
I find the short form of the vasp tag are hard to remember. Is there a dictionary what these short form are stand for. For example USA stand for ...
9
votes
2
answers
2k
views
Acceleration of 8110823001207866000 m/s^2 by using Coulomb's law: did I do it right?
I have this very simple function:
...
- 666
4
votes
1
answer
601
views
What is the difference between computation and simulation?
I would like to know some examples too, if you could use them in explaining in the words.
- 1,502
1
vote
1
answer
150
views
Research groups focused on applications vs. theory/methodology
I recently came across a new PhD student who works in a materials modeling group which mainly focuses on applications (doing DFT-based studies on different solid/electrolyte interfaces). To my ...
- 1,845
4
votes
0
answers
153
views
Which researchers in electrical engineering do work related to DFT?
I would like to gain knowledge about how DFT calculations can be specifically used in the subject of electrical engineering. It would really help if people in the community can direct me towards ...
- 1,502
3
votes
1
answer
116
views
Model coordination complex using GROMACS or CP2K
Is it possible to compute a 3D model of a calcium EDTA complex and it's energy? If so, how should I go about doing it or where can I obtain relevant information regarding computation methods?
I ...
- 133
2
votes
0
answers
93
views
How do I get the wavelength of light from a diffraction experiment using Python? [closed]
What is the procedure after using a diffraction grating (device used to see the spectrum) using python? We would see the entire electromagnetic spectrum emitted by an object but what then? how do I ...
user6553
3
votes
0
answers
28
views
Book that can interpret molecular properties of organic coumpounds? [closed]
I'm new in the field of research and modelling matter.
I got results from DFT calculations but I don't know how to interpret them and I wonder if anyone can suggest to me books for interpreting ...
- 835
8
votes
1
answer
568
views
Learning how the DFT codes work
I am a beginning PhD student studying topological materials and strongly-correlated systems, such as high Tc superconductivity. I am using density functional theory in my work. I am wondering what I ...
user5405
1
vote
1
answer
572
views
I have a force in eV/Angstroms. How do I convert it so that the speed I calculate is in Angstroms/second?
How can I express speed in Angstroms/second after application of a force that's in eV/Angstrom (given the mass, original velocity and time elapsed)?
- 666
11
votes
2
answers
271
views
Qualitatively, How do MEAM Potentials Work?
I have frequently come across MEAM potentials in my work, but I lack an intuitive understanding of what they do.
What's a good qualitative description of a MEAM potential function?
- 929
11
votes
1
answer
602
views
What is the minimum basis set one should use?
If I'm interested in getting an answer that is minimally correct what is the minimum basis set level I should use? (i.e. anything less would be much less reliable)
Obviously this depends on the ...
- 8,017
12
votes
6
answers
3k
views
How may I calculate the bond length between two atoms?
I have been looking into Lennard-Jones Potential and Morse potential. And what the formulas do is to calculate a potential and the 'well depth' and 'distance at which the intermolecular potential ...
- 666
15
votes
6
answers
3k
views
How do I simulate the interaction between two atoms?
I want to build a rough atom interaction simulator, where pushes two (or more) atoms toward each other and they should behave physically correctly: attract, bond or repel with some force. So that is ...
- 666
11
votes
1
answer
340
views
"Quantum protectorates" and the limits of grand unified theories
I've recently made myself more familiar with Laughlin and Pines' "quantum protectorate" arguments (1, 2), which seems built on Anderson's famous More is Different article (3). This does seem ...
- 741
23
votes
6
answers
5k
views
Is ARM64 the next big thing?
Considering how GPUs in matter modeling was first recognized in gaming devices like PlayStation, it is also interesting to consider whether ARM64 chips, which are the type of chips in modern smart ...
- 8,017
20
votes
3
answers
437
views
How are continued fractions related to quantum materials?
In my spare time, I have been studying and analysing continued fractions.
I was having a conversation with someone on Discord in a Mathematics server and he was telling me that continued fractions ...
- 253