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Title: Forces for structural optimizations in correlated materials within a DFT+embedded DMFT functional approach

Abstract

We implemented the derivative of the free energy functional with respect to the atom displacements, so called force, within the combination of density functional theory and the embedded dynamical mean-field theory. We show that in combination with the numerically exact quantum Monte Carlo (MC) impurity solver, the MC noise cancels to a great extend, so that the method can be used very efficiently for structural optimization of correlated electron materials. As an application of the method, we show how strengthening of the fluctuating moment in FeSe superconductor leads to a substantial increase of the anion height, and consequently to a very large effective mass, and also strong orbital differentiation.

Authors:
 [1];  [1]
  1. Rutgers Univ., Piscataway, NJ (United States). Dept. of Physics
Publication Date:
Research Org.:
UT-Battelle LLC/ORNL, Oak Ridge, TN (Unted States); Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Oak Ridge Leadership Computing Facility (OLCF)
Sponsoring Org.:
USDOE Office of Science (SC)
OSTI Identifier:
1565606
DOE Contract Number:  
AC05-00OR22725
Resource Type:
Journal Article
Journal Name:
Physical Review B
Additional Journal Information:
Journal Volume: 94; Journal Issue: 19; Journal ID: ISSN 2469-9950
Publisher:
American Physical Society (APS)
Country of Publication:
United States
Language:
English
Subject:
Materials Science; Physics

Citation Formats

Haule, Kristjan, and Pascut, Gheorghe L. Forces for structural optimizations in correlated materials within a DFT+embedded DMFT functional approach. United States: N. p., 2016. Web. doi:10.1103/physrevb.94.195146.
Haule, Kristjan, & Pascut, Gheorghe L. Forces for structural optimizations in correlated materials within a DFT+embedded DMFT functional approach. United States. doi:10.1103/physrevb.94.195146.
Haule, Kristjan, and Pascut, Gheorghe L. Tue . "Forces for structural optimizations in correlated materials within a DFT+embedded DMFT functional approach". United States. doi:10.1103/physrevb.94.195146.
@article{osti_1565606,
title = {Forces for structural optimizations in correlated materials within a DFT+embedded DMFT functional approach},
author = {Haule, Kristjan and Pascut, Gheorghe L.},
abstractNote = {We implemented the derivative of the free energy functional with respect to the atom displacements, so called force, within the combination of density functional theory and the embedded dynamical mean-field theory. We show that in combination with the numerically exact quantum Monte Carlo (MC) impurity solver, the MC noise cancels to a great extend, so that the method can be used very efficiently for structural optimization of correlated electron materials. As an application of the method, we show how strengthening of the fluctuating moment in FeSe superconductor leads to a substantial increase of the anion height, and consequently to a very large effective mass, and also strong orbital differentiation.},
doi = {10.1103/physrevb.94.195146},
journal = {Physical Review B},
issn = {2469-9950},
number = 19,
volume = 94,
place = {United States},
year = {2016},
month = {11}
}

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