Performance of Bootstrap Embedding for long-range interactions and 2D systems

Nathan Ricke, Matthew Welborn, Hong-Zhou Ye, Troy Van Voorhis
2017 Molecular Physics  
Fragment embedding approaches offer the possibility of accurate description of strongly correlated systems with low-scaling computational expense. In particular, wave function embedding approaches have demonstrated the ability to subdivide systems across highly entangled regions, promising wide applicability for a number of challenging systems. In this paper, we focus on the wave function embedding method Bootstrap Embedding, extending it to the Pariser-Parr-Pople and 2D Hubbard models in order
more » ... ard models in order to evaluate the behavior of the method in systems that are less amenable to local fragment embedding. We find that Bootstrap Embedding remains accurate for these systems, and we investigate how fragment size, shape, and choice of matching conditions affects the results. We also evaluate the properties of Bootstrap Embedding that lead to the method's favorable convergence properties.
doi:10.1080/00268976.2017.1290839 fatcat:rdtarkbu55di5mnv2rk4parlaa