Questions tagged [soft-question]
Soft questions are for general overview questions.
14
questions
4
votes
1
answer
430
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.
- 1,095
1
vote
1
answer
147
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 ...
- 1,257
3
votes
1
answer
90
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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
90
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
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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 ...
- 795
8
votes
1
answer
500
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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
349
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)?
- 564
11
votes
2
answers
249
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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
519
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 ...
- 7,937
12
votes
6
answers
2k
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 ...
- 564
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 ...
- 564
11
votes
1
answer
316
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 ...
- 731
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 ...
- 7,937
19
votes
3
answers
396
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 ...
- 243