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arXiv:1509.01219

Imaginary Time Correlations for a High-Density two-dimensional Electron Gas

Mário Motta, Davide Emilio Galli, Saverio Moroni, Vitali, E.

Published Jul 28, 2015• 0 citations
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Abstract

We evaluate imaginary time density-density correlation functions for a two-dimensional homogeneous electron gas using the phaseless auxiliary field quantum Monte Carlo method. 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 present simulations of a number up to 42 correlated fermions in the continuum, using up to 300 plane waves as basis set elements. We discuss the numerical stabilization techniques and the computational complexity of the methodology. 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 many-fermion systems.

DOI
10.48550/arxiv.1509.01219

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We evaluate imaginary time density-density correlation functions for a two-dimensional homogeneous electron gas using the phaseless auxiliary field quantum Monte Carlo method. 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 present simulations of a number up to 42 correlated fermions in the continuum, using up to 300 plane waves as basis set elements. We discuss the numerical stabilization techniques and the computational complexity of the methodology. 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 many-fermion systems.
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.
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Spurred by recent technological advances, there is a growing demand for computational methods that can accurately predict the dynamics of correlated electrons. Such methods can provide much-needed theoretical insights into the electron dynamics probed via time-resolved spectroscopy experiments and observed in non-equilibrium ultracold atom experiments. In this article, we develop and benchmark a numerically exact Auxiliary Field Quantum Monte Carlo (AFQMC) method for modeling the dynamics of correlated electrons in real time. AFQMC has become a powerful method for predicting the ground state and finite temperature properties of strongly correlated systems mostly by employing constraints to control the sign problem. Our initial goal in this work is to determine how well AFQMC generalizes to real-time electron dynamics problems without constraints. By modeling the repulsive Hubbard model on different lattices and with differing initial electronic configurations, we show that real-time AFQMC is capable of accurately capturing long-lived electronic coherences beyond the reach of mean field techniques. While the times to which we can meaningfully model decrease with increasing correlation strength and system size as a result of the exponential growth of the dynamical phase problem, we show that our technique can model the short-time behavior of strongly correlated systems to very high accuracy. Crucially, we find that importance sampling, combined with a novel adaptive active space sampling technique, can substantially lengthen the times to which we can simulate. These results establish real-time AFQMC as a viable technique for modeling the dynamics of correlated electron systems and serve as a basis for future sampling advances that will further mitigate the dynamical phase problem.
We address the computation of ground-state properties of chemical systems and realistic materials within the auxiliary-field quantum Monte Carlo method. The phase constraint to control the Fermion phase problem requires the random walks in Slater determinant space to be open-ended with branching. This in turn makes it necessary to use back-propagation (BP) to compute averages and correlation functions of operators that do not commute with the Hamiltonian. Several BP schemes are investigated, and their optimization with respect to the phaseless constraint is considered. We propose a modified BP method for the computation of observables in electronic systems, discuss its numerical stability and computational complexity, and assess its performance by computing ground-state properties in several molecular systems, including small organic molecules.
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