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Title: Explicit inclusion of electronic correlation effects in molecular dynamics

Here, we design a quantum molecular dynamics method for strongly correlated electron metals. The strong electronic correlation effects are treated within a real-space version of the Gutzwiller variational approximation (GA), which is suitable for the inhomogeneity inherent in the process of quantum molecular dynamics (MD) simulations. We also propose an efficient algorithm based on the second-moment approximation to the electronic density of states for the search of the optimal variation parameters, from which the renormalized interatomic MD potentials are fully determined. By considering a minimal one-correlated-orbital Anderson model with parameterized spatial dependence of tight-binding hopping integrals, this fast GA-MD method is benchmarked with that using exact diagonalization to solve the GA variational parameters. The efficiency and accuracy are illustrated. We have demonstrated the effect of temperature coupled with electronic correlation on structural properties simulated with MD. This method will open up an unprecedented opportunity enabling large-scale quantum MD simulations of strongly correlated electronic materials.
Authors:
 [1] ;  [2] ; ORCiD logo [2]
  1. CNRS/Univ. de Grenoble Alpes-Institut Neel (France); Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
  2. Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
Publication Date:
Report Number(s):
LA-UR-16-26313
Journal ID: ISSN 2469-9950; PRBMDO
Grant/Contract Number:
AC52-06NA25396
Type:
Accepted Manuscript
Journal Name:
Physical Review B
Additional Journal Information:
Journal Volume: 96; Journal Issue: 3; Journal ID: ISSN 2469-9950
Publisher:
American Physical Society (APS)
Research Org:
Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
Sponsoring Org:
USDOE
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; Material Science
OSTI Identifier:
1481969
Alternate Identifier(s):
OSTI ID: 1368617

Julien, Jean -Pierre, Kress, Joel David, and Zhu, Jian -Xin. Explicit inclusion of electronic correlation effects in molecular dynamics. United States: N. p., Web. doi:10.1103/PhysRevB.96.035111.
Julien, Jean -Pierre, Kress, Joel David, & Zhu, Jian -Xin. Explicit inclusion of electronic correlation effects in molecular dynamics. United States. doi:10.1103/PhysRevB.96.035111.
Julien, Jean -Pierre, Kress, Joel David, and Zhu, Jian -Xin. 2017. "Explicit inclusion of electronic correlation effects in molecular dynamics". United States. doi:10.1103/PhysRevB.96.035111. https://www.osti.gov/servlets/purl/1481969.
@article{osti_1481969,
title = {Explicit inclusion of electronic correlation effects in molecular dynamics},
author = {Julien, Jean -Pierre and Kress, Joel David and Zhu, Jian -Xin},
abstractNote = {Here, we design a quantum molecular dynamics method for strongly correlated electron metals. The strong electronic correlation effects are treated within a real-space version of the Gutzwiller variational approximation (GA), which is suitable for the inhomogeneity inherent in the process of quantum molecular dynamics (MD) simulations. We also propose an efficient algorithm based on the second-moment approximation to the electronic density of states for the search of the optimal variation parameters, from which the renormalized interatomic MD potentials are fully determined. By considering a minimal one-correlated-orbital Anderson model with parameterized spatial dependence of tight-binding hopping integrals, this fast GA-MD method is benchmarked with that using exact diagonalization to solve the GA variational parameters. The efficiency and accuracy are illustrated. We have demonstrated the effect of temperature coupled with electronic correlation on structural properties simulated with MD. This method will open up an unprecedented opportunity enabling large-scale quantum MD simulations of strongly correlated electronic materials.},
doi = {10.1103/PhysRevB.96.035111},
journal = {Physical Review B},
number = 3,
volume = 96,
place = {United States},
year = {2017},
month = {7}
}