The Sign Learning Kink (SiLK) based Quantum Monte Carlo for Molecular Systems
The Journal of Chemical Physics
Natural Sciences and Mathematics
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 for cluster systems supporting MPI and Fortran 90 compilers. Contents This package contains the source code and sample data. Acknowledgments This code was developed by Xiaoyao Ma (firstname.lastname@example.org) and Frank Löffler (email@example.com) with the assistance of Randall Hall (firstname.lastname@example.org), Karol Kowalski (email@example.com), Mark Jarrell (firstname.lastname@example.org), and Juana Moreno (email@example.com)
Ma, Xiaoyao; Loffler, Frank; Hall, Randall; kowalski, Karol; Jarrell, Mark; and Moreno, Juana, "The Sign Learning Kink (SiLK) based Quantum Monte Carlo for Molecular Systems" (2015). Collected Faculty and Staff Scholarship. 205.
Copyright 2016, American Institute of Physics.
This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics.