Mott Transition in a Metallic Liquid: Gutzwiller Molecular Dynamics Simulations

Chern, Gia-Wei; Barros, Kipton; Batista, Cristian D.; Kress, Joel D.; Kotliar, Gabriel

doi:10.1103/PhysRevLett.118.226401

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

Journal Article · 01 June 2017 · Physical Review Letters

DOI: https://doi.org/10.1103/PhysRevLett.118.226401 · OSTI ID:1485397

Chern, Gia-Wei ^[1]; Barros, Kipton ^[2]; Batista, Cristian D. ^[2]; Kress, Joel D. ^[2]; Kotliar, Gabriel ^[3]

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

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.

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Research Organization:: Los Alamos National Laboratory (LANL), Los Alamos, NM (United States); Rutgers Univ., Piscataway, NJ (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES); LANL Laboratory Directed Research and Development (LDRD) Program

Grant/Contract Number:: AC52-06NA25396; FG02-99ER45761

OSTI ID:: 1485397

Alternate ID(s):: OSTI ID: 1361119

Report Number(s):: LA-UR-18-31203

Journal Information:: Physical Review Letters, Vol. 118, Issue 22; ISSN 0031-9007

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 8 works

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