References

Method used in jQMC

Stochastic Reconfiguration

In jQMC, wavefunctions are optimized using the so-called Stochastic Reconfiguration method, published in.

• S. Sorella, Phys. Rev. Lett. 80, 4558 (1998)

• S. Sorella, M. Casula, and D. Rocca, J. Chem. Phys. 127, 014105 (2007).

Diffusion Monte Carlo Method with Lattice Regularization (LRDMC)

Two LRDMC algorithms are implemented in jQMC. The first is the original LRDMC algorithm, referred to as lrdmc-tau in jQMC, which is described in detail below:

• M. Casula, C. Filippi, and S. Sorella, Phys. Rev. Lett. 95, 100201 (2005)

The second, referred to as lrdmc in jQMC, is a slightly modified version of the original algorithm designed to maintain better load balancing across walkers. Details are provided below:

• K. Nakano, S. Sorella, and M. Casula, J. Chem. Phys. 163, 194117 (2025)

Although the latter algorithm (lrdmc) offers superior parallel efficiency, both implementations are algorithmically equivalent and have been verified to yield consistent results.