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Questions tagged [materials-engineering]

Questions related to the design of materials (cost-effectiveness, functionality, fabrication procedures, etc.)

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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
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3 votes
0 answers
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Energy corrections to be added in my DFT input of Quantum ESPRESSO for studying catalytic activity of MoS2 for hydrogen evolution reaction

While investigating 'catalytic activity of MoS2 (monolayer) in hydrogen evolution reaction', what are the energy corrections that I am supposed to add in the DFT input (using Quantum ESPRESSO) to get ...
Joyal sunny's user avatar
2 votes
0 answers
47 views

A problem to simulate the kinetic energy operator using some field going through a crystal

We know about a differentiation and integration operations and also other ones can be simulated by an analog way using electric circuits with operational amplifiers (here are articles of the ...
SFriendly's user avatar
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2 votes
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Issue regarding self repeated .vasp structure of engineered graphite/graphene

When engineers the graphite and save it as.vasp format, it will give self periodically repeated structure. Still, the size of the cell is the same, but the structure repeated itself by huge numbers in ...
vikas's user avatar
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