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Mott Transition in a Metallic Liquid: Gutzwiller Molecular Dynamics Simulations
Gia-Wei Chern1,2,3, Kipton Barros1,2, Cristian D Batista1,2
1Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, USA.
Physical Review Letters
|June 17, 2017
Summary
We developed a new quantum molecular dynamics method incorporating electron correlation effects using the Gutzwiller approach. This allows studying atomic and molecular dynamics with strong electron interactions, revealing insights into the Mott transition.
Area of Science:
- Computational Physics
- Quantum Chemistry
- Materials Science
Background:
- Conventional mean-field methods struggle with strong electron repulsion.
- Electron correlation significantly impacts material properties.
Purpose of the Study:
- To develop a quantum molecular dynamics formulation including electron correlation.
- To investigate the Mott transition in a single-band metal using this new method.
Main Methods:
- Formulation of quantum molecular dynamics with the Gutzwiller method.
- Incorporation of electron correlation effects beyond mean-field theory.
- Investigation of the Mott transition in the liquid phase of a single-band metal.
Main Results:
- The Gutzwiller approach captures crucial correlation effects like band narrowing and electron localization.
- The study reveals intriguing structural and transport properties during the Mott transition.
- Demonstrated the capability to study systems with strong intra-atomic electron repulsion.
Conclusions:
- The Gutzwiller quantum molecular dynamics method is a powerful tool for studying strongly correlated systems.
- This approach provides new insights into the dynamics and properties of atoms and molecules with strong electron interactions.
- The findings contribute to understanding the Mott transition in condensed matter systems.
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