JuliaCon 2022 (Times are UTC)

Quiqbox.jl: Basis set generator for electronic structure problem
07-28, 10:30–10:40 (UTC), Green

Quiqbox.jl is a Julia package that allows highly customizable Gaussian-type basis set design for electronic structure problems in quantum chemistry and quantum physics. The package provides a variety of useful functions around basis set generation such as RHF and UHF methods, standalone 1-electron and 2-electron integrals, and most importantly, variational optimization for basis set parameters. It supports Linux, Mac OS, and Windows.

Quantum and classical computers are being applied to solve ab initio problems in physics and chemistry. In the NISQ era, solving the "electronic structure problem" has become one of the major benchmarks for identifying the boundary between classical and quantum computational power. Electronic structure in condensed matter physics is often defined on a lattice grid while electronic structure methods in quantum chemistry rely on atom-centered single-particle basis functions. Grid-based methods require a large number of single-particle basis functions to obtain sufficient resolution when expanding the N-body wave function. Typically, fewer atomic orbitals are needed than grid points but the convergence to the continuum limit is less systematic. To investigate the consequences and compromises of the single-particle basis set selection on electronic structure methods, we need more flexibility than is offered in standard solid-state and molecular electronic structure packages. Thus, we have developed an open-source software tool called "Quiqbox" in the Julia programming language that allows for easy construction of highly customized floating basis sets. This package allows for versatile configurations of single-particle basis functions as well as variational optimization based on automatic differentiation of basis set parameters.

Weishi Wang is a Ph.D. student studying quantum chemistry and quantum physics at the department of physics and astronomy at Dartmouth College. His current research interests are classical and quantum computing applications for electronic structure problems.