Periodic Electronic Structure Calculations with the Density Matrix Embedding Theory

Hung Q. Pham, Matthew R. Hermes, Laura Gagliardi

Research output: Contribution to journalArticlepeer-review

7 Scopus citations

Abstract

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.

Original languageEnglish (US)
Pages (from-to)130-140
Number of pages11
JournalJournal of Chemical Theory and Computation
Volume16
Issue number1
DOIs
StatePublished - Jan 14 2020

Bibliographical note

Funding Information:
We thank Christopher J. Cramer, Riddhish U. Pandharkar, and Donald G. Truhlar for insightful discussion. H.Q.P. thanks Qiming Sun, Garnet K.-L. Chan, and Timothy C. Berkelbach for helpful support on PySCF. This research is supported by the U.S. Department of Energy, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences and Biosciences under Award DEFG02-17ER16362. Computer resources were provided by the Minnesota Super-computing Institute at the University of Minnesota.

Publisher Copyright:
© 2019 American Chemical Society.

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