A Pseudo-BCS Wavefunction from Density Matrix Decomposition:Application in Auxiliary-Field Quantum Monte Carlo

TL;DR

This paper introduces a method to construct pseudo-BCS wave functions from the density matrix, enhancing the accuracy of auxiliary-field quantum Monte Carlo simulations for correlated fermion systems.

Contribution

A novel approach to generate pseudo-BCS wave functions directly from the density matrix, improving trial wave functions in AFQMC calculations for fermionic systems.

Findings

Pseudo-BCS wave functions better approximate correlated fermion systems than Slater determinants.

Application to the 2D Hubbard model shows reduced bias and improved accuracy.

Iterative self-consistent scheme for wave function refinement.

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.