CrossRef Open Access 2024 9 sitasi

Adaptive finite differencing in high accuracy electronic structure calculations

E. L. Briggs Wenchang Lu J. Bernholc

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Abstrak

AbstractA 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.

Penulis (3)

E. L. Briggs

Wenchang Lu

J. Bernholc

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Briggs, E.L., Lu, W., Bernholc, J. (2024). Adaptive finite differencing in high accuracy electronic structure calculations. https://doi.org/10.1038/s41524-024-01203-y

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Lihat di Sumber doi.org/10.1038/s41524-024-01203-y

Informasi Jurnal

Tahun Terbit: 2024
Bahasa: en
Total Sitasi: 9×
Sumber Database: CrossRef
DOI: 10.1038/s41524-024-01203-y
Akses: Open Access ✓