Journal
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
Volume 16, Issue 1, Pages 130-140Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.jctc.9b00939
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Funding
- U.S. Department of Energy, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences and Biosciences [DEFG02-17ER16362]
- Minnesota Super-computing Institute at the University of Minnesota
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We developed a periodic version of density matrix embedding theory, DMET, with which it is possible to perform electronic structure calculations on periodic systems and compute the band structure of solid-state materials. Electron correlation can be captured by means of a local impurity model using various wave function methods, such as full configuration interaction, coupled cluster, and multiconfigurational methods. The method is able to describe not only the ground-state energy but also the quasiparticle band picture via the real space-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 is in good agreement with other many-body techniques at a cheaper computational cost. We anticipate that periodic DMET can be a promising first principle method for strongly correlated materials.
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