CDFCI: High-Performance Parallel Software for Many-Body Large-Scale Eigenvalue Problems
It provides an efficient, open-source tool for many-body quantum simulations in chemistry and condensed matter physics.
CDFCI is a parallel program for computing low-lying eigenpairs of large-scale fermionic Hamiltonians, achieving state-of-the-art accuracy with competitive performance compared to established methods like CIPSI, SHCI, and DMRG on benchmark tests.
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.