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The Sign Learning Kink (Silk) Based Quantum Monte Carlo (Qmc), Xiaoyao Ma, Frank Loffler, Randall W. Hall, Karol Kowalski, Mark Jarrell, Juana Moreno
The Sign Learning Kink (Silk) Based Quantum Monte Carlo (Qmc), Xiaoyao Ma, Frank Loffler, Randall W. Hall, Karol Kowalski, Mark Jarrell, Juana Moreno
Randall W. Hall
Purpose
The Sign Learning Kink (SiLK) based Quantum Monte Carlo (QMC) method is based on Feynman's path integral formulation of quantum mechanics, and can reduce the minus sign problem when calculating energies in atomic and molecular systems. The code requires as input the one and two electron integrals, which usually are computed using the NWChem package. Example input files are distributed with this package. The code also requires an parameter file, specifying run-time parameters such as input/output directories, or specific code parameters. For all example inputs a corresponding parameter file is distributed as well.
Systems
The code has been tuned …