A deterministic projector configuration interaction approach for the ground state of quantum many-body systems

TL;DR

This paper introduces a deterministic projector configuration interaction (PCI) method that efficiently approximates the ground state of quantum many-body systems by combining projection with path filtering, achieving high accuracy with significantly reduced basis size.

Contribution

The authors develop a novel deterministic PCI approach using an exponential Chebyshev expansion and path filtering, improving upon existing stochastic methods like FCIQMC.

Findings

Achieves chemical accuracy with less than 0.5% of full CI space.

Handles static and dynamic electron correlation effectively.

Scales modestly with system size, comparable to FCIQMC and DMRG.

Abstract

In this work we propose a novel approach to solve the Schr\"{o}dinger equation which combines projection onto the ground state with a path-filtering truncation scheme. The resulting projector configuration interaction (PCI) approach realizes a deterministic version of the full configuration interaction quantum Monte Carlo (FCIQMC) method [Booth, G. H.; Thom, A. J. W.; Alavi, A. J. Chem. Phys. 2009, 131, 054106]. To improve upon the linearized imaginary-time propagator, we develop an optimal projector scheme based on an exponential Chebyshev expansion in the limit of an infinite imaginary time step. After writing the exact projector as a path integral in determinant space, we introduce a path filtering procedure that truncates the size of the determinantal basis and approximates the Hamiltonian. The path filtering procedure is controlled by one real threshold that determines the accuracy of the PCI energy and is not biased towards any determinant. Therefore, the PCI approach can equally well describe static and dynamic electron correlation. This point is illustrated in benchmark computation on N$_2$ at both equilibrium and stretched geometries. In both cases, the PCI achieves chemical accuracy with wave functions that contain less than 0.5% of the full CI space. We also report computations on the ground state of C$_2$ with up to quaduple-$\zeta$ basis sets and wave functions as large as 200 million determinants, which allow a direct comparison of the PCI, FCIQMC, and density matrix renormalization group (DMRG) methods. The size of the PCI wave function grows modestly with the number of unoccupied orbitals and its accuracy may be tuned to match that of FCIQMC and DMRG.