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- Title
Adaptive finite differencing in high accuracy electronic structure calculations.
- Authors
Briggs, E. L.; Lu, Wenchang; Bernholc, J.
- Abstract
A multi-order Adaptive Finite Differencing (AFD) method is developed for the kinetic energy operator in real-space, grid-based electronic structure codes. It uses atomic pseudo orbitals produced by the corresponding pseudopotential codes to optimize the standard finite difference (SFD) operators for improved precision. Results are presented for a variety of test systems and Bravais lattice types, including the well-known Δ test for 71 elements in the periodic table, the Mott insulator NiO, and borax decahydrate, which contains covalent, ionic, and hydrogen bonds. The tests show that an 8th-order AFD operator leads to the same average Δ value as that achieved by plane-wave codes and is typically far more accurate and has a much lower computational cost than a 12th-order SFD operator. The scalability of real-space electronic calculations is demonstrated for a 2016-atom NiO cell, for which the computational time decreases nearly linearly when scaled from 18 to 144 CPU-GPU nodes.
- Subjects
PERIODIC table of the elements; FINITE differences; TEST systems; HYDROGEN bonding; KINETIC energy; ATOMIC orbitals
- Publication
NPJ Computational Materials, 2024, Vol 10, Issue 1, p1
- ISSN
2057-3960
- Publication type
Article
- DOI
10.1038/s41524-024-01203-y