Hot answers tagged

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 ...
user avatar
  • 7,233
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 ...
user avatar
  • 7,233
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 ...
user avatar
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 ...
user avatar
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, ...
user avatar
  • 4,238
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 (...
user avatar
  • 19k
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 ...
user avatar
  • 19k

Only top scored, non community-wiki answers of a minimum length are eligible