QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: baizq on October 23, 2015, 02:24

Title: comb potential
Post by: baizq on October 23, 2015, 02:24

Dear ATK developers,

I find from the ATK 2015 release note that the COMB classic potential is available. However, in the reference manual, no information about COMB is included. May I know whether there is any way to use this potential?

In addition, is there a way to use semi-empirical potential for MD calculation?

Thank you,
baizq

Title: Re: comb potential
Post by: Julian Schneider on October 23, 2015, 09:02

Yes, this is true, we have COMB potentials classes implemented in the ATK-Classical/TremoloX-calculator in ATK-2015.
We also have some predefined COMB-potentials such as:
COMB_OSi_2010 : Shan, T., Devine B., Hawkins, J., Asthagiri, A., Phillpot, S., Sinnot, S., "Second-generation charge-optimized many-body potential for Si/SiO2 and amorphous silica",  Pysical Review  B 82, 235302 (2010),
COMB_OSi_2007 : Yu, J., Sinnott, S., Phillpot, S., "Charge optimized many-body potential for the Si/SiO2 system",    Pysical Review  B 75, 085311 (2007)
You can directly use them from the ScriptGenerator.

I think the reference manual has not been updated to 2015 yet, that's why the classes are not in it. But, this will be changed very soon, and then you can also define your own COMB potential.

And yes, you can also use semi-empirical calculators for MD simulations. Just change the calculator in the ScriptGenerator and run the MD simulation as usual.

Title: Re: comb potential
Post by: Julian Schneider on October 23, 2015, 09:05

Actually, I just saw that all COMB potential classes are now in the reference manual.

Just have a look here:
http://www.quantumwise.com/documents/manuals/latest/ReferenceManual/index.html/ref.tremolox.html#ref.nanolanguage.potentialclasses