Open-source development experiences in scientific software: the HANDE quantum Monte Carlo project

Abstract

The HANDE quantum Monte Carlo project offers accessible stochastic algorithms for general use for scientists in the field of quantum chemistry. HANDE is an ambitious and general high-performance code developed by a geographically-dispersed team with a variety of backgrounds in computational science. In the course of preparing a public, open-source release, we have taken this opportunity to step back and look at what we have done and what we hope to do in the future. We pay particular attention to development processes, the approach taken to train students joining the project, and how a flat hierarchical structure aids communication

6 pages. Submission to WSSSPE2

References in corpus (3)

• Density matrix quantum Monte Carlo
• The sign problem in full configuration interaction quantum Monte Carlo: Linear and sub-linear representation regimes for the exact wave function
• The effect of quantization on the FCIQMC sign problem

Cited by in corpus (17)

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• A Phaseless Auxiliary-Field Quantum Monte Carlo Perspective on the Uniform Electron Gas at Finite Temperatures: Issues, Observations, and Benchmark Study
• Developments in Stochastic Coupled Cluster Theory: The initiator approximation and application to the Uniform Electron Gas
• Coordinate descent full configuration interaction
• The HANDE-QMC project: open-source stochastic quantum chemistry from the ground state up
• Exciting determinants in Quantum Monte Carlo: Loading the dice with fast, low memory weights
• A study of the dense Uniform Electron Gas with high orders of Coupled Cluster
• Stochastic Coupled Cluster Theory: Efficient Sampling of the Coupled Cluster Expansion
• Hubbard-like Hamiltonians for interacting electrons in s, p and d orbitals
• Linked Coupled Cluster Monte Carlo
• Holomorphic Hartree-Fock Theory: The Nature of Two-Electron Problems
• Diagrammatic Coupled Cluster Monte Carlo
• High-Level Coupled-Cluster Energetics by Monte Carlo Sampling and Moment Expansions: Further Details and Comparisons
• Benchmarking the Semi-Stochastic CC(P;Q) Approach for Singlet-Triplet Gaps in Biradicals
• Accelerating convergence to the thermodynamic limit with twist angle selection applied to methods beyond many-body perturbation theory
• Making the most of data: Quantum Monte Carlo Post-Analysis Revisited