Weishi Wang
I am a researcher interested in electronic structure, quantum simulation, and computational physics.
Session
07-25
14:00
30min
Quiqbox.jl 0.6: Basis design for electronic structure and beyond
Weishi Wang
In this talk, we demonstrate major updates to Quiqbox. First, we introduce enhanced parameterization based on directed acyclic graphs. Second, we showcase improved basis compositions and support for user-defined basis functions. Correspondingly, a hybrid integral engine is implemented to compute the discretized molecular Hamiltonians. Last, we hope to shed light on Quiqbox’s applicability for general scientific modeling beyond electronic structure problems within the Julia community.
Computational Chemistry and Materials Science Minisymposium
Main Room 2