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Title: Mott Transition in a Metallic Liquid: Gutzwiller Molecular Dynamics Simulations

Abstract

We present here a formulation of quantum molecular dynamics that includes electron correlation effects via the Gutzwiller method. Our new scheme enables the study of the dynamical behavior of atoms and molecules with strong electron interactions. The Gutzwiller approach goes beyond the conventional mean-field treatment of the intra-atomic electron repulsion and captures crucial correlation effects such as band narrowing and electron localization. Finally, we use Gutzwiller quantum molecular dynamics to investigate the Mott transition in the liquid phase of a single-band metal and uncover intriguing structural and transport properties of the atoms.

Authors:
 [1];  [2];  [2];  [2];  [3]
  1. Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Univ. of Virginia, Charlottesville, VA (United States). Dept. of Physics
  2. Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
  3. Rutgers Univ., Piscataway, NJ (United States). Dept. of Physics and Astronomy
Publication Date:
Research Org.:
Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Rutgers Univ., Piscataway, NJ (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22); LANL Laboratory Directed Research and Development (LDRD) Program
OSTI Identifier:
1485397
Alternate Identifier(s):
OSTI ID: 1361119
Report Number(s):
LA-UR-18-31203
Journal ID: ISSN 0031-9007
Grant/Contract Number:  
AC52-06NA25396; FG02-99ER45761
Resource Type:
Accepted Manuscript
Journal Name:
Physical Review Letters
Additional Journal Information:
Journal Volume: 118; Journal Issue: 22; Journal ID: ISSN 0031-9007
Publisher:
American Physical Society (APS)
Country of Publication:
United States
Language:
English
Subject:
74 ATOMIC AND MOLECULAR PHYSICS; metal-insulator transition; Mott insulators; Gutzwiller approximation; Hubbard model; molecular dynamics

Citation Formats

Chern, Gia-Wei, Barros, Kipton, Batista, Cristian D., Kress, Joel D., and Kotliar, Gabriel. Mott Transition in a Metallic Liquid: Gutzwiller Molecular Dynamics Simulations. United States: N. p., 2017. Web. doi:10.1103/PhysRevLett.118.226401.
Chern, Gia-Wei, Barros, Kipton, Batista, Cristian D., Kress, Joel D., & Kotliar, Gabriel. Mott Transition in a Metallic Liquid: Gutzwiller Molecular Dynamics Simulations. United States. doi:10.1103/PhysRevLett.118.226401.
Chern, Gia-Wei, Barros, Kipton, Batista, Cristian D., Kress, Joel D., and Kotliar, Gabriel. Thu . "Mott Transition in a Metallic Liquid: Gutzwiller Molecular Dynamics Simulations". United States. doi:10.1103/PhysRevLett.118.226401. https://www.osti.gov/servlets/purl/1485397.
@article{osti_1485397,
title = {Mott Transition in a Metallic Liquid: Gutzwiller Molecular Dynamics Simulations},
author = {Chern, Gia-Wei and Barros, Kipton and Batista, Cristian D. and Kress, Joel D. and Kotliar, Gabriel},
abstractNote = {We present here a formulation of quantum molecular dynamics that includes electron correlation effects via the Gutzwiller method. Our new scheme enables the study of the dynamical behavior of atoms and molecules with strong electron interactions. The Gutzwiller approach goes beyond the conventional mean-field treatment of the intra-atomic electron repulsion and captures crucial correlation effects such as band narrowing and electron localization. Finally, we use Gutzwiller quantum molecular dynamics to investigate the Mott transition in the liquid phase of a single-band metal and uncover intriguing structural and transport properties of the atoms.},
doi = {10.1103/PhysRevLett.118.226401},
journal = {Physical Review Letters},
number = 22,
volume = 118,
place = {United States},
year = {2017},
month = {6}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record

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Cited by: 1 work
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Figures / Tables:

FIG. 1 FIG. 1: (a) Average electronic energy Eelec, pair-potential Epair, and kinetic energy Ekin as a function of U . The roughly constant kinetic energy is determined from the simulation temperature (not affected by U). (b) Average double occupancy $\bar{d}$/$d$max and renormalization 2 as a function of U . The maximummore » double-occupancy is $d$max = 〈n↑〉〈n↓〉 = 0.25.« less

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    Figures/Tables have been extracted from DOE-funded journal article accepted manuscripts.