XDiag: Exact Diagonalization for Quantum Many-Body Systems

TL;DR

XDiag is an open-source software package that combines advanced algorithms and user-friendly interfaces to perform exact diagonalization of quantum many-body systems efficiently, supporting large-scale and symmetry-adapted calculations.

Contribution

It introduces the first publicly available implementation of sublattice coding algorithms and integrates high-performance computing with accessible scripting for quantum many-body simulations.

Findings

Supports various Hilbert space types including spin-1/2, electron, and t-J models.

Demonstrates near-linear scaling on thousands of CPU cores.

Provides extensive examples and benchmarks for diverse quantum systems.

Abstract

Exact diagonalization (ED) is a cornerstone technique in quantum many-body physics, enabling precise solutions to the Schr\"odinger equation for interacting quantum systems. Despite its utility in studying ground states, excited states, and dynamical behaviors, the exponential growth of the Hilbert space with system size presents significant computational challenges. We introduce XDiag, an open-source software package designed to combine advanced and efficient algorithms for ED with and without symmetry-adapted bases with user-friendly interfaces. Implemented in C++ for computational efficiency and wrapped in Julia for ease of use, XDiag provides a comprehensive toolkit for ED calculations. Key features of XDiag include the first publicly accessible implementation of sublattice coding algorithms for large-scale spin system diagonalizations, efficient Lin table algorithms for symmetry lookups, and random-hashing techniques for distributed memory parallelization. The library supports various Hilbert space types (e.g., spin-1/2, electron, and t-J models), facilitates symmetry-adapted block calculations, and automates symmetry considerations. The package is complemented by extensive documentation, a user guide, reproducible benchmarks demonstrating near-linear scaling on thousands of CPU cores, and over 20 examples covering ground-state calculations, spectral functions, time evolution, and thermal states. By integrating high-performance computing with accessible scripting capabilities, XDiag allows researchers to perform state-of-the-art ED simulations and explore quantum many-body phenomena with unprecedented flexibility and efficiency.