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Results tagged with reference-request
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user 1218
This tag is for questions looking for a single specific, or a small number of (citable) references.
3
votes
What ab initio methods are better suited to modelling disorder in materials?
Coherent Potential Approximation (CPA) Method.
This method is implemented successfully in the first-principles matter modeling packages Questaal and EMTO.
You can find a general introduction about CPA …
- 15.4k
4
votes
What novel drugs are developed via CADD?
In my opinion, there are no new drug molecules totally designed by computer. These designed drug molecules with CADD must be tested with many experiments.
Here is a review paper about the current and …
- 15.4k
6
votes
About the surface Greens function method for calculating the surface state
You can see the open-source package WannierTools:
https://github.com/quanshengwu/wannier_tools
A brief description:
We present an open-source software package WannierTools, a software for the inves …
- 15.4k
6
votes
What are good resources to learn to code for matter modeling?
First-principles (ab initio) materials simulation:
Here is an online course: http://compmatphys.epotentia.com/
Description:
It is possible to predict properties of materials “from scratch” or “ab …
- 15.4k
9
votes
Accepted
How to use coherent-potential approximation (CPA) method in VASP?
VASP utilizes a plane-wave basis to solve the Kohn-Sham equation. However, the CPA method is formulated in the framework of Green's function. Therefore, you cannot do the CPA simulation in VASP.
For …
- 15.4k
5
votes
Supercell band structure unfolding advantages
There are many applications/advantages for supercell band unfolding. Take the band unfolding program KPROJ as an example:
Nano Lett. 14, 5189 (2014)
A k-projection technique (supercell band unfoldin …
- 15.4k
6
votes
What is Surface termination and how to make surface termination of a crystal structure?
What is surface termination?
The following figure should give you a clear understanding of the surface termination. Note that the vacuum should be large enough to avoid the interaction between slabs …
- 15.4k