Wave function methods for canonical ensemble thermal averages in correlated many-fermion systems
arXiv:2007.11702 · doi:10.1063/5.0022702
Abstract
We present a wave function representation for the canonical ensemble thermal density matrix by projecting the thermofield double state against the desired number of particles. The resulting canonical thermal state obeys an imaginary time-evolution equation. Starting with the mean-field approximation, where the canonical thermal state becomes an antisymmetrized geminal power wave function, we explore two different schemes to add correlation: by number-projecting a correlated grand-canonical thermal state, and by adding correlation to the number-projected mean-field state. As benchmark examples, we use number-projected configuration interaction and an AGP-based perturbation theory to study the Hydrogen molecule in a minimal basis and the six-site Hubbard model.
arXiv comment8 pages, 3 figures, 1 supplemental information
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