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Momentum-space finite-size corrections for quantum Monte Carlo calculations
2012
Physical Review B
Extended solids are frequently simulated as finite systems with periodic boundary conditions, which due to the long-range nature of the Coulomb interaction may lead to slowly decaying finite- size errors. In the case of Quantum-Monte-Carlo simulations, which are based on real space, both real-space and momentum-space solutions to this problem exist. Here, we describe a hybrid method which using real-space data models the spherically averaged structure factor in momentum space. We show that (i)
doi:10.1103/physrevb.85.125125
fatcat:jtkcmxr56bctnp5bqjnz54dqke