Accurate first-principles structures and energies of diversely bonded systems from an efficient density functional.

By Jianwei Sun, Richard C. Remsing, Yubo Zhang, Zhaoru Sun, A. Ruzsinszky, Haowei Peng, Zeng-Hui Yang, A. Paul, Umesh V. Waghmare, Xifan Wu and 2 more. Nature Chemistry, 2016

834 citations recorded by the source corpus.

Subfields: Inorganic Chemistry, Materials Chemistry

View Paper: https://www.semanticscholar.org/paper/1883b285e5d0b67ab5838221f5624db9cd9badfb

How researchers see this paper

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In Inorganic Chemistry

1. Amil Merchant
2. Gerbrand Ceder
3. Jianwei Sun
4. Haowei Peng
5. J. Perdew
6. Ekin Dogus Cubuk

In Materials Chemistry

1. S. Dacek
2. Ekin Dogus Cubuk
3. D. Kitchaev
4. Amil Merchant
5. Gerbrand Ceder
6. Christopher J. Bartel
7. Jianwei Sun
8. J. Perdew

Citations in the corpus

• Efficient first-principles prediction of solid stability: Towards chemical accuracy (2018, background): “By correctly building the kinetic energy density into a dimensionless orbital-overlap indicator, SCAN distinguishes between density regions characterizing different chemical bonds (including covalent, ionic, metallic, hydrogen and vdW), and treats them properly through appropriate GGA constructions,”
• An autonomous laboratory for the accelerated synthesis of inorganic materials (2023, positive): “To close the gap between the rates of computational screening and experimental realization of novel materials 1,2 , we introduce the A-Lab, an autonomous laboratory for the solid-state synthesis of inorganic powders.”