QuEmb: A Toolbox for Bootstrap Embedding Calculations of Molecular and Periodic Systems

Area of Science:

• Computational Chemistry
• Quantum Chemistry
• Method Development

Background:

• Fragment embedding methods are crucial for accurate molecular simulations.
• Bootstrap Embedding (BE) has matured as a powerful fragment embedding technique.
• Accessible and user-friendly software is needed to facilitate the adoption of advanced computational methods.

Purpose of the Study:

• Introduce QuEmb, an open-source software package for performing Bootstrap Embedding (BE) calculations.
• Provide the scientific community with a tool for realistic chemical applications.
• Enhance the accessibility and usability of BE methods in computational chemistry.

Main Methods:

• The QuEmb package implements the Bootstrap Embedding (BE) workflow.
• The software is designed with specific computational options and code design principles.
• Benchmarks were conducted on diverse chemical systems to demonstrate functionality.

Main Results:

• QuEmb offers a robust implementation of BE calculations.
• The package demonstrates versatility across various chemical systems.
• Performance benchmarks highlight the capabilities of the QuEmb software.

Conclusions:

• QuEmb significantly improves software availability for BE calculations.
• The open-source package empowers researchers to apply BE methods to complex chemical problems.
• QuEmb contributes to the advancement of fragment embedding techniques in computational chemistry.