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• W3123915216 abstract "We present a method to construct pseudo-BCS wave functions from the one-body density matrix. The resulting many-body wave function, which can be produced for any fermion systems, including those with purely repulsive interactions, has the form of a number-projected BCS form, or antisymmetrized germinal power (AGP). Such wave functions provide a better ansatz for correlated fermion systems than a single Slater determinant, and often better than a linear combination of Slater determinants (for example from a truncated active space calculation). We describe a procedure to build such a wave function conveniently from a given reduced density matrix of the system, rather than from a mean-field solution (which gives a Slater determinant for repulsive interactions). The pseudo-BCS wave function thus obtained reproduces the density matrix or minimizes the difference between the input and resulting density matrices. One application of the pseudo-BCS wave function is in auxiliary-field quantum Monte Carlo (AFQMC) calculations as the trial wave function to control the sign/phase problem. AFQMC is often among the most accurate general methods for correlated fermion systems. We show that the pseudo-BCS form further reduces the constraint bias and leads to improved accuracy compared to the usual Slater determinant trial wave functions, using the two-dimensional Hubbard model as an example. Furthermore, the pseudo-BCS trial wave function allows a new systematically improvable self-consistent approach, with pseudo-BCS trial wave function iteratively generated by AFQMC via the one-body density matrix." @default.
• W3123915216 created "2021-02-01" @default.
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• W3123915216 date "2021-01-21" @default.
• W3123915216 modified "2023-10-02" @default.
• W3123915216 title "Pseudo-BCS wave function from density matrix decomposition: Application in auxiliary-field quantum Monte Carlo" @default.
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• W3123915216 doi "https://doi.org/10.1103/physrevresearch.3.013065" @default.
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