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Finite Temperature Density Matrix Embedding Theory

Sun, Chong and Chan, Garnet (2017) Finite Temperature Density Matrix Embedding Theory. In: APS March Meeting 2017, 13–1 March, 2017, New Orleans, LA.

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Density Matrix Embedding Theory (DMET) provides a powerful and less expensive framework to treat strongly correlated ground-state problems in both solids and molecules, by reproducing the entanglement between the fragment and its environment at mean-field level, while the fragment is treated at a more accurate level. In this talk, I will extend the ground-state DMET to finite temperature DMET (FT-DMET), by solving both the mean-field problem and impurity problem at finite temperature T, and reconstructing bath orbitals from the mean-field solution. The finite temperature Lanczos algorithm as an alternative of full configuration interaction (FCI) is used to implement the impurity solver, and a cutoff is introduced to the selection of bath orbitals from the mixed mean-field solution. We assess the performance of FT-DMET by several benchmark calculations on both molecules and lattices. The results are compared to other well-established finite temperature methods, such as quantum Monte Carlo (QMC), dynamical mean-field theory (DMFT), and so forth.

Item Type:Conference or Workshop Item (Paper)
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URLURL TypeDescription
Sun, Chong0000-0002-8299-9094
Chan, Garnet0000-0001-8009-6038
Record Number:CaltechAUTHORS:20170515-115731063
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Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:77455
Deposited By: Donna Wrublewski
Deposited On:16 May 2017 02:30
Last Modified:24 Feb 2020 23:34

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