An Efficient DFT Solver for Nanoscale Simulations and Beyond

• URL: http://arxiv.org/abs/2010.07385v2
• Date: Thu, 25 Mar 2021 18:45:24 GMT
• Title: An Efficient DFT Solver for Nanoscale Simulations and Beyond
• Authors: Xuecheng Shao, Wenhui Mi, and Michele Pavanello
• Abstract summary: We present an alternative orbital-free DFT solver that extends the applicability of DFT to system sizes beyond the nanoscale. OE-SCF is an iterative solver where the (typically computationally expensive) Pauli potential is treated as an external potential and updated after each iteration. We carried out the largest ab initio simulation for silicon-based materials to date using just a single CPU.
• Score: 0.0
• License: http://creativecommons.org/licenses/by-nc-sa/4.0/
• Abstract: We present the One-orbital Ensemble Self-Consistent Field (OE-SCF) method, an {alternative} orbital-free DFT solver that extends the applicability of DFT to system sizes beyond the nanoscale while retaining the accuracy required to be predictive. OE-SCF is an iterative solver where the (typically computationally expensive) Pauli potential is treated as an external potential and updated after each iteration. Because only up to a dozen iterations are needed to reach convergence, OE-SCF dramatically outperforms current orbital-free DFT solvers. Employing merely a single CPU, we carried out the largest ab initio simulation for silicon-based materials to date. OE-SCF is able to converge the energy of bulk-cut Si nanoparticles as a function of their diameter up to 16 nm, for the first time reproducing known empirical results. We model polarization and interface charge transfer when a Si slab is sandwiched between two metal slabs where lattice matching mandates a very large slab size. Additionally, OE-SCF opens the door to adopt even more accurate functionals in orbital-free DFT simulations while still tackling systems sizes beyond the nanoscale.

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