Virtual reality simulations of nanoparticles on nanotubes

[italouruguayricano]

I am interested in this area of research.

What software was used?

Are you remotely connecting to a HPC or using a PC?

Thanks,

[nano2hybrids]

Hi there,

We were writing our own software to work out our "initial guesses" at the structures - it's quick and runs fine on a PC.

But to then do the proper calculations, work out where all the electrons and atoms really want to go (a full 'quantum chemistry' calculation), we use a HPC (high performance computer) - typically we run calculations on the equivalent of about 8PCs together.

The code we use is based on 'density functional theory', the one we work with is called AIMPRO.

Chris

[italouruguayricano]

Thanks,

In what language do you code for the PC?

[nano2hybrids]

we were coding in fortran. You see a windows PC in the video but we were remotely log in into a Unix machine

Irene