Questions tagged [soft-question]

Soft questions are for general overview questions.

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24
votes
2answers
239 views

What is Materials Modeling?

I'm a noob with zero knowledge of the subject. Materials Modeling is so specialized that it's not even on Wikipedia yet. Help orient a newcomer. What do you use it for? Can you use it to model ...
22
votes
6answers
4k 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 ...
18
votes
3answers
230 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 ...
17
votes
2answers
93 views

What type of education is appropriate for people interested in Materials Modeling?

What type of education is appropriate for people interested in Materials Modeling? Obviously, the more education, the better. I'm sure a PhD in physics, another in chemistry, topped off with one in ...
15
votes
6answers
2k 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 ...
11
votes
6answers
791 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 ...
10
votes
1answer
221 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 ...
7
votes
1answer
131 views

How are 1-electron and 2-electron integrals done in PySCF?

I am right now using the PySCF for some quantum chemistry problems. I need to get the parameters, which are labeled $h_{ij}$ and $V_{ijkl}$. How can I get this done with PySCF?
5
votes
1answer
280 views

What unit of energy does PySCF use?

The documentation for PySCF can be found here: https://sunqm.github.io/pyscf/ However, it does not explicitly state in the documentation what unit of energy is used. Is there a way to find this out?
2
votes
0answers
78 views

Materials Modeling in Industry [closed]

This question is primarily targeted to individuals who are working in industries and in the field of materials modeling. [Be ambiguous wherever required] (i) Please explain your role briefly (ii) ...