Periodic Electronic Structure Calculations With Density Matrix Embedding Theory

25 Sep 2019  ·  Pham Hung Q., Hermes Matthew R., Gagliardi Laura ·

We extend density matrix embedding theory to periodic systems, resulting in an electronic band structure method for solid-state materials. The electron correlation can be captured by means of a local impurity model using various choices of wave function methods... The method is able to describe not only the ground-state energy but also the quasiparticle band picture via the real-momentum space implementation. We investigate the performance of periodic DMET in describing the ground-state energy as well as the electronic band structure for one-dimensional solids. Our results show that DMET are in good agreement with other many-body techniques at a cheaper computational cost. We anticipate that the periodic DMET can be a promising first principle method for strongly correlated materials. read more

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Strongly Correlated Electrons Computational Physics