Discontinuous Galerkin method with Voronoi partitioning for quantum simulation of chemistry

To circumvent a potentially dense two-body interaction tensor and obtain lower asymptotic costs for quantum simulations of chemistry, the discontinuous Galerkin (DG) basis set with rectangular partitioning strategy was recently introduced [McClean et al, New J. Phys. 22, 093015, 2020]. We propose numerically scrutinize more general DG construction based on Voronoi decomposition respect to nuclear coordinates. This allows sets arbitrary molecular crystalline configurations. here employ planewave dual as primitive in supercell model; grid-based nascent delta functions, functions provide sufficient flexibility partitioning. The presented implementation this DG-Voronoi approach is Python solely PySCF. investigate performance, at mean-field correlated level theory quasi-1D, quasi-2D fully 3D systems, exemplify application systems.