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:
-
- Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Univ. of Virginia, Charlottesville, VA (United States). Dept. of Physics
- Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
- Rutgers Univ., Piscataway, NJ (United States). Dept. of Physics and Astronomy
- Publication Date:
- Research Org.:
- Los Alamos National Laboratory (LANL), Los Alamos, NM (United States); Rutgers Univ., Piscataway, NJ (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES); 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. https://doi.org/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. https://doi.org/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 = {Thu Jun 01 00:00:00 EDT 2017},
month = {Thu Jun 01 00:00:00 EDT 2017}
}
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Figures / Tables:
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 R̄2 as a function of U . The maximummore »
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