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Gaunt and Breit Two-electron contributions to Mean-field Transformations and Fine Structure Splitting
Luca Murg, Christopher Lane, Roxanne M. Tutchton
Materials utilized by novel energy systems are often studied using weakly correlated mean-field theories. However, if these systems incorporate heavy elements, relativistic effects…
TritonDFT: Automating DFT with a Multi-Agent Framework
Zhengding Hu, Kuntal Talit, Zhen Wang +8
Density Functional Theory (DFT) is a cornerstone of materials science, yet executing DFT in practice requires coordinating a complex, multi-step workflow. Existing tools and LLM-ba…
High-Throughput Search and Prediction of Layered 4f-Materials
Lin Hou, Ying Wai Li, Christopher Lane
The development of multifunctional devices calls for the discovery of new layered materials with novel electronic properties. f-electron systems naturally host a rich set of compet…