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Dataset for: Updated Tkatchenko Scheffler method and assessment of dispersion methods for alkali-containing systems

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Zenodo2026-10-30 更新2026-11-05 收录
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Data archive accompanying: A. M. Schankler, R. Song, S. Bhattacharya, E. Lucas, L. Hampton III, A. Tkatchenko, Y. Kanai, V. Blum. "Updated Tkatchenko Scheffler method and assessment of dispersion methods for alkali-containing systems". (arxiv:2608.01501) The archive contains: alkali-metal dimer binding calculations, equation-of-state calculations for semiconductor and alkali-halide solids, perovskite structural relaxations, experimental reference datasets used in benchmark construction, original FHI-aims calculation inputs and outputs.

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2026-10-30
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