9
votes
Soil Modelling: Getting accurate Thermal Conductivity values
I don't think this is something that you can model accurately in an ab initio manner, as there is no good method for predicting the thermal conductivity of amorphous materials yet, let alone materials ...
- 9,076
8
votes
Accepted
How can I quantify the uncertainty of thermal molecule properties in molecular dynamics simulations?
The error of a MD simulation can be roughly partitioned into four contributions:
Error due to short-period statistical fluctuations;
Error due to poor- or non-ergodicity (in other words, extremely ...
- 9,076
6
votes
Soil Modelling: Getting accurate Thermal Conductivity values
Our Method
We have created a machine learning model for estimating the thermal conductivity of any soil, which we have made publicly available at soilconductivity.com.
Our model is significantly more ...
- 219
6
votes
How can we make a mechanically unstable cubic system, stable
Depending on your calculation and how much time you want to invest in getting the best property you can, I suggest two different approaches to make this system stable:
Fully relax the geometry of the ...
- 1,728
5
votes
Accepted
Are there other kinds of stability of materials? How to demonstrate that with computation approaches?
Radiation stability
In some applications or environments (e.g. fission/fusion reactors, space, sterilization of packaging), radiation effects are highly important and can cause significant damage to, ...
- 4,696
3
votes
Calculating lattice thermal conductivity using Quantum ESPRESSO and phonopy
Some years ago I found the following steps in ResearchGate:
You need:
QuantumEspresso (QE)
Phono3py
ShengBTE & thirdorder.py
First, you need to create a QE input file (...
- 22.3k
3
votes
Error while installing ShengBTE
The thirdorder program uses the symmetry library "spglib", and needs its header files (files ending .h). The error you're seeing is telling you that the ...
- 6,567
2
votes
Does the thermal evolution of molecular structures critically affect the validity of the calculated magnetic anisotropy?
Not always the research pipeline is from experimental to theory. The group of Professor Artem Oganov had very interesting results where they started predicting theoretical structures (at extreme ...
- 22.3k
1
vote
Calculating lattice thermal conductivity using Quantum ESPRESSO and phonopy
there is this D3Q package that works seamlessly with Quantum Espresso.
I used it in several papers such as PRB 98, 220301(R) (2018). Easier than the QE-phonopy-shengbte chain. Quite demanding ...
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