Self-consistent optimization of the trial wave-function in constrained path auxiliary field Quantum Monte Carlo using mixed estimators

Abstract

We propose a new scheme to implement the self-consistent optimization of the trial wave-function in constrained path auxiliary field Quantum Monte Carlo (CP-AFQMC) in the framewok of natural orbitals. In this scheme, a new trial wave-function in the form of Slater determinant is constructed from the CP-AFQMC results by diagonalizing the mixed estimator of the one-body reduced density matrix. We compare two ways (from real and mixed estimators in CP-AFQMC) to calculate the one-body reduced density matrix in the self-consistent process and study the ground state of doped two dimensional Hubbard model to test the accuracy of the two schemes. By comparing the local density, occupancy, and ground state energy we find the scheme in which one-body reduced density matrix is calculated from mixed estimator is computational more efficient and provides more accurate result with less fluctuation. The local densities from mixed estimator scheme agree well with the numerically exact values. This scheme provides a useful tool for the study of strongly correlated electron systems.