• Corpus ID: 120356822

Inferring crystal electronic properties from experimental data sets through Semidefinite Programming

  title={Inferring crystal electronic properties from experimental data sets through Semidefinite Programming},
  author={Benjamin De Bruyne and Jean Michel Gillet},
  journal={arXiv: Materials Science},
Constructing a quantum description of crystals from scattering experiments is of paramount importance to explain their macroscopic properties and to evaluate the pertinence of theoretical ab-initio models. While reconstruction methods of the one-electron reduced density matrix have already been proposed, they are usually tied to strong assumptions that limit and may introduce bias in the model. The goal of this paper is to infer a one-electron reduced density matrix (1-RDM) with minimal… 

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