Sun, Chong and Chan, Garnet (2017) Finite Temperature Density Matrix Embedding Theory. In: APS March Meeting 2017, 13–1 March, 2017, New Orleans, LA. https://resolver.caltech.edu/CaltechAUTHORS:20170515-115731063
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Abstract
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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Record Number: | CaltechAUTHORS:20170515-115731063 | ||||||
Persistent URL: | https://resolver.caltech.edu/CaltechAUTHORS:20170515-115731063 | ||||||
Usage Policy: | No commercial reproduction, distribution, display or performance rights in this work are provided. | ||||||
ID Code: | 77455 | ||||||
Collection: | CaltechAUTHORS | ||||||
Deposited By: | Donna Wrublewski | ||||||
Deposited On: | 16 May 2017 02:30 | ||||||
Last Modified: | 24 Feb 2020 23:34 |
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