3D Solid State Simulation Software

[dasil12a]

How did you find PF?: Google

I am studying the mechanical/electrical nature that govern certain nano-fabricated crystalline structures. Can someone with experience please recommend a 3d Solid State Simulation software that will allow me perform the following:

1. Allows individual 3D placement of atoms or array of atoms.
2. Is capable of simulating Van der Waals, ionic, metalic and covelent bonds.
3. Is capable of simulating Phonons and their affects due to temperature. A 3D visualization would be a plus.
4. Is capable of measuring electric charge at specified location and over given time frame.
5. Is capable of measuring position at a specific location and over a given time frame.

Your feedback is greatly appreciated.

 

[DrClaude]

I have no personal experience with these kind of calculations, but I know people who were working on Siesta, which I think fulfills at lest some of your requirements.
https://departments.icmab.es/leem/siesta/

 

[TeethWhitener]

Siesta is good; so is Quantum Espresso.
https://www.quantum-espresso.org/
The nice thing about these is that they’re both free. You’ll need visualization software. The QE folks recommend Xcrysden:
http://www.xcrysden.org/

 

[dasil12a]

Dr Claude & TeethWhitener, thanks for your feedback!