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Author Motta, M. ♦ Galli, D. E. ♦ Moroni, S. ♦ Vitali, E.
Source United States Department of Energy Office of Scientific and Technical Information
Content type Text
Language English
Subject Keyword CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS ♦ INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY ♦ BOUNDARY CONDITIONS ♦ CORRELATION FUNCTIONS ♦ CORRELATIONS ♦ DENSITY ♦ FERMIONS ♦ LAPLACE TRANSFORMATION ♦ MONTE CARLO METHOD ♦ STABILIZATION ♦ WAVE PROPAGATION
Abstract We evaluate imaginary time density-density correlation functions for two-dimensional homogeneous electron gases of up to 42 particles in the continuum using the phaseless auxiliary field quantum Monte Carlo method. We use periodic boundary conditions and up to 300 plane waves as basis set elements. We show that such methodology, once equipped with suitable numerical stabilization techniques necessary to deal with exponentials, products, and inversions of large matrices, gives access to the calculation of imaginary time correlation functions for medium-sized systems. We discuss the numerical stabilization techniques and the computational complexity of the methodology and we present the limitations related to the size of the systems on a quantitative basis. We perform the inverse Laplace transform of the obtained density-density correlation functions, assessing the ability of the phaseless auxiliary field quantum Monte Carlo method to evaluate dynamical properties of medium-sized homogeneous fermion systems.
ISSN 00219606
Educational Use Research
Learning Resource Type Article
Publisher Date 2015-10-28
Publisher Place United States
Journal Journal of Chemical Physics
Volume Number 143
Issue Number 16


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