@article{c6ae81e6376547e795c7e57545ef8e76,
title = "Theory of finite size effects for electronic quantum Monte Carlo calculations of liquids and solids",
abstract = "Concentrating on zero temperature quantum Monte Carlo calculations of electronic systems, we give a general description of the theory of finite size extrapolations of energies to the thermodynamic limit based on one- and two-body correlation functions. We introduce effective procedures, such as using the potential and wave function split up into long and short range functions to simplify the method, and we discuss how to treat backflow wave functions. Then we explicitly test the accuracy of our method to correct finite size errors on example hydrogen and helium many-body systems and show that the finite size bias can be drastically reduced for even small systems.",
author = "Markus Holzmann and Clay, \{Raymond C.\} and Morales, \{Miguel A.\} and Tubman, \{Norm M.\} and Ceperley, \{David M.\} and Carlo Pierleoni",
note = "C.P. was partially supported by the Italian Institute of Technology (IIT) under the SEED project Grant No. 259 SIMBEDD. M.A.M. was supported by the U.S. Department of Energy at the Lawrence Livermore National Laboratory under Contract No. DE-AC52-07NA27344. M.A.M. and R.C. were supported through the Predictive Theory and Modeling for Materials and Chemical Science program by the Basic Energy Science (BES). N.M.T. was supported through the Scientific Discovery through Advanced Computing (SciDAC) program funded by the U.S. Department of Energy, Office of Science, Advanced Scientific Computing Research and Basic Energy Sciences. D.M.C. and R.C. were supported by DOE Grant No. NA DE-NA0001789 and by the NanoSciences Fondation (Grenoble). M.H. and C.P. thank the Theory Group at ILL Grenoble for hospitality. Computer time was provided by PRACE projects 2011050781 and 2013091918 and by an allocation on the Blue Waters sustained-petascale computing project, supported by the National Science Foundation (award number OCI 07-25070) and the state of Illinois, and by CNRS-IDRIS, Project No. i2014051801.",
year = "2016",
month = jul,
day = "12",
doi = "10.1103/PhysRevB.94.035126",
language = "English (US)",
volume = "94",
journal = "Physical Review B",
issn = "2469-9950",
publisher = "American Physical Society",
number = "3",
}