## Fast and accurate quantum Monte Carlo for molecular crystals

- Andrea Zen, Jan Gerit Brandenburg, Jiří Klimeš, Alexandre Tkatchenko, Dario Alfè, Angelos Michaelides
- Proceedings of the National Academy of Sciences…
- 2018

Highly Influenced

@inproceedings{Umrigar1999ADM, title={A diffusion Monte Carlo algorithm with very small timestep errors}, author={C. J. Umrigar}, year={1999} }

- Published 1999

We propose modifications to the simple diffusion Monte Carlo algorithm that greatly reduce the time-step error. The improved algorithm has a time-step error smaller by a factor of 70 to 300 in the energy of Be, Liz and Ne. For other observables the improvement is yet larger. The effective time step possible with the improved algorithm is typically a factor of a few hundred larger than the time step used in domain Green function Monte Carlo. We also present an optimized 109 parameter trial wave… CONTINUE READING