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Computer Physics Communications

Quantum simulations of realistic systems by auxiliary fields

Shiwei Zhang, Henry Krakauer, Wissam A. Al-Saidi, Malliga Suewattana

Published Apr 13, 2005• 20 citations
Publisher
DOI
10.1016/j.cpc.2005.03.087

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Quantum Monte Carlo simulations provide a powerful tool to compute static properties of quantum many-particle models and realistic systems. Here, the authors present a technique to reduce the computational cost of computing ground-state energies, properties, and correlation functions in the framework of the auxiliary-field quantum Monte Carlo method. This is based on a simple application of group theory, and can be readily transferred to other computational methodologies for many-particle systems.
Quantum Monte Carlo simulations provide a powerful tool to compute static properties of quantum many-particles models and realistic systems. A vast array of ground-state energies and properties defined by equal-time correlation functions can be computed with high accuracy. On the other hand, the extensions needed to study time-displaced correlation functions, which provide access to excited states, have been challenging, especially for fermionic strongly correlated systems. The authors present a methodology that allows a high-accuracy calculation of the dynamical Green functions of many-fermions systems in the framework of the auxiliary-field quantum Monte Carlo method. They extract the the charge gap of the repulsive two-dimensional Hubbard model at half-filling as a function of the interaction strength and propose strategies for applying their methodology to more realistic systems.