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Questions tagged [soft-question]

Soft questions are for general overview questions.

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12 votes
1 answer
131 views

Which data files need to be stored after publishing a DFT study?

When we browse literature on first-principle study, we see they usually report the methodology, used program with the version number and the results. In some cases, people share their input files, ...
Abdul Muhaymin -Free Palestine's user avatar
6 votes
0 answers
42 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 ...
H. de Gracht's user avatar
6 votes
1 answer
183 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 ...
an offer can't refuse's user avatar
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: ...
John T's user avatar
  • 666
4 votes
1 answer
645 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.
epsilon02fft's user avatar
  • 1,522
1 vote
1 answer
154 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 ...
Shaun Han's user avatar
  • 1,885
4 votes
0 answers
156 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 ...
epsilon02fft's user avatar
  • 1,522
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 ...
beardeadclown's user avatar
2 votes
0 answers
95 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 ...
user avatar
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 ...
diamond999's user avatar
8 votes
1 answer
579 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 ...
user avatar
1 vote
1 answer
610 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)?
John T's user avatar
  • 666
11 votes
2 answers
278 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?
Connor's user avatar
  • 929
11 votes
1 answer
612 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 ...
Cody Aldaz's user avatar
  • 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 ...
John T's user avatar
  • 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 ...
John T's user avatar
  • 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 ...
tmph's user avatar
  • 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 ...
Cody Aldaz's user avatar
  • 8,017
20 votes
3 answers
442 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 ...
Mr Pie's user avatar
  • 253