期刊
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
卷 12, 期 17, 页码 4134-4139出版社
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpclett.1c00716
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资金
- National Science Foundation [CHE-1553993, OAC-1931473]
- Molecular Sciences Software Institute
OE-SCF is an orbital-free DFT solver that extends the applicability of DFT to beyond nanoscale system sizes with high accuracy and fast convergence. It enables large-scale ab initio simulations of silicon-based materials at a low computational cost, and opens up the possibility of adopting more accurate functionals in practical applications.
We present the one-orbital ensemble self-consistent field (OE-SCF), an alternative orbital-free DFT solver that extends the applicability of DFT to beyond nanoscale system sizes, retaining the accuracy required to be predictive. OE-SCF treats the Pauli potential as an external potential updating it iteratively, dramatically outperforming current solvers because only few iterations are needed to reach convergence. OE-SCF enabled us to carry out the largest ab initio simulations for silicon-based materials to date by employing only 1 CPU. We computed the energy of bulk-cut Si nanoparticles as a function of their diameter up to 16 nm, and the polarization and interface charge transfer when a Si slab is sandwiched between two metal slabs where lattice matching mandated a large contact area. Additionally, OE-SCF opens the door to adopting even more accurate functionals in orbital-free DFT simulations while still tackling large system sizes.
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