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Programming for own DFT (chemistry related)


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#1 Tactical

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Posted 09 May 2012 - 03:20 PM

I have been out of computers for a few years now (6 since my last program) but now I need to get back into them. So, two things I would like some suggestions on:

1) My work is going to eventually lead me to performing Density functional theory calculations on some fairly complex chemical systems. Most of the current programs are in Fortran. A list can be viewed here: http://en.wikipedia....hysics_software

I suppose I will be learning Fortran this summer. Any good references for this will be greatly appreciated.

2) I am going to be getting a new laptop soon and I need it to keep up with things like this ( the DFT program) along with my extensive multi-tasking.
I don't game on PCs so graphics only need to be good enough to render some structural models with enough clarity to explain things if I need to do a presentation over it.

I was thinking and intel core i5 would do the trick with around 8gb ram to start off. Would love something like the i7-3720QM but the budget is around 800 right now and I need longevity out of this laptop. Any suggestions are welcome. (won't buy for about 2 months to try and save more money but like to plan ahead)

As always if anything is unclear just ask and I will clarify, and thanks in advanced

#2 Afterm4th

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Posted 09 May 2012 - 07:00 PM

I'd look into something with an nvidia GPU as well. If you need calculations done fast then CUDA cores might help out a lot.

see here:
http://mtzweb.stanfo...u/research/gpu/

and here:
http://www.nvidia.co..._chemistry.html

edit:
and here:
http://www.nvidia.co.../1050_GTC09.pdf

Edited by Afterm4th, 10 May 2012 - 11:37 AM.





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