TURBOMOLE Users Forum

TURBOMOLE Modules => Escf and Egrad => Topic started by: martijn on May 24, 2021, 12:53:07 PM

Title: Ways to reduce the memory cost of Bethe-Salpter calculations?
Post by: martijn on May 24, 2021, 12:53:07 PM

Hi,

I'm doing GW/BSE with Turbomole 7.5 on some rather large structures. The G0W0 (rigw) calculations on these structures prove perfectly feasible, even if slow, but the corresponding Bethe-Salpeter calculations appear to be impossible because they require more than 400 GB of memory even with a smallish basis-set. Are there (algorithmic) options for reducing the memory cost of Bethe-Salpeter calculations other than (further) reducing the basis-set size?

Thanks,

Martijn

Title: Re: Ways to reduce the memory cost of Bethe-Salpter calculations?
Post by: chris.hol on May 25, 2021, 11:55:15 AM

Hi Martijn,

unfortunately not within Turbomole 7.5, but we have renewed the algorithm for the next version of Turbomole to use less RAM on demand. It will still need the same amount of disk space unfortunately even then, which means that for larger BSE calculations fast SSDs will be very helpful.

All the best,
Christof