CDFCI: High-Performance Parallel Software for Many-Body Large-Scale Eigenvalue Problems

TL;DR

CDFCI is a high-performance, open-source parallel software for computing low-lying eigenstates of large many-body quantum Hamiltonians, integrating efficient algorithms with modern multi-core architectures.

Contribution

It introduces a novel coordinate-descent-based selected configuration interaction algorithm optimized for parallel computing in quantum many-body problems.

Findings

Achieves state-of-the-art accuracy in quantum chemistry and condensed matter benchmarks.

Demonstrates high performance and scalability on multi-core architectures.

Provides seamless integration with existing many-body simulation workflows.

Abstract

CDFCI is a shared-memory parallel numerical program for computing low-lying eigenpairs of large-scale, non-relativistic fermionic Hamiltonians. The software is designed to handle a broad class of many-body quantum models, including both ab initio electronic structure Hamiltonians and lattice-based Hamiltonians arising in condensed matter physics. CDFCI combines an efficient coordinate-descent-based selected configuration interaction algorithm with dedicated parallelization strategies, achieving high performance on modern multi-core architectures. Benchmark results on representative quantum chemistry and condensed matter test cases demonstrate that CDFCI attains state-of-the-art accuracy with competitive performance compared to established selected configuration interaction (such as CIPSI or SHCI) and DMRG implementations. The software is open-source, extensively documented, and provides a Python interface for seamless integration with PySCF and other many-body simulation workflows.