Papers
Topics
Authors
Recent
Gemini 2.5 Flash
Gemini 2.5 Flash
112 tokens/sec
GPT-4o
8 tokens/sec
Gemini 2.5 Pro Pro
47 tokens/sec
o3 Pro
5 tokens/sec
GPT-4.1 Pro
38 tokens/sec
DeepSeek R1 via Azure Pro
28 tokens/sec
2000 character limit reached

Discontinuous Galerkin method with Voronoi partitioning for Quantum Simulation of Chemistry (2011.00367v1)

Published 31 Oct 2020 in physics.comp-ph and quant-ph

Abstract: Molecular orbitals based on the linear combination of Gaussian type orbitals are arguably the most employed discretization in quantum chemistry simulations, both on quantum and classical devices. To circumvent a potentially dense two-body interaction tensor and obtain lower asymptotic costs for quantum simulations of chemistry, the discontinuous Galerkin (DG) procedure using a rectangular partitioning strategy was recently piloted [McClean et al, New J. Phys. 22, 093015, 2020]. The DG approach interpolates in a controllable way between a compact description of the two-body interaction tensor through molecular orbitals and a diagonal characterization through primitive basis sets, such as a planewave dual basis set. The DG procedure gives rise to a block-diagonal representation of the two-body interaction with reduced number of two-electron repulsion integrals, which in turn reduces the cost of quantum simulations. In the present work we extend this approach to be applicable to molecular and crystalline systems of arbitrary geometry. We take advantage of the flexibility of the planewave dual basis set, and combine the discontinuous Galerkin procedure with a general partitioning strategy based on the Voronoi decomposition. We numerically investigate the performance, at the mean-field and correlated levels, with quasi-1D, 2D and 3D partitions using hydrogen chains, H$_4$, CH$_4$ as examples, respectively. We also apply the method to graphene as a prototypical example of crystalline systems.

Citations (3)

Summary

We haven't generated a summary for this paper yet.