https://www.selleckchem.com/products/b02.html
We present efficient algorithms for using selected configuration interaction (sCI) trial wave functions in phaseless auxiliary field quantum Monte Carlo (ph-AFQMC). These advances, geared toward optimizing computational performance for longer configuration interaction expansions, allow us to use up to a million configurations in the trial state for ph-AFQMC. In one example, we found the cost of ph-AFQMC per sample to increase only by a factor of about 3 for a calculation with 104 configurations compared to that with a single one, demonstrat
Мне нравится
Комментарий
Перепост
