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Tagged with materials-engineering ab-initio-calculations
2 questions
9
votes
1
answer
264
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How to find the Cauchy stress tensor in solids using ab-initio methods?
I want to find the Cauchy stress tensor in certain materials with ab initio methods. I already have the analytical form of my own definition of "energy" and "forces" (not from DFT),...
- 193
12
votes
2
answers
127
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What are properties of interest for energy storage materials?
In the field of simulation for energy storage materials, there is always a gap between theoretical calculations and demand for experimentalists. What could be directly calculated from ab initio ...
- 3,983