Condensed Matter Seminars

Special Condensed Matter Seminar

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Meeting ID: 260 917 9512
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Tuesday, April 20, 2021
3:30 PM
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"Gutzwiller Quantum Molecular Dynamics Simulation in Liquid"

Chen Cheng , University of Virginia - Department of Physics
[Host: Gia-Wei Chern]

The Gutzwiller approximation is a method for strongly-correlated systems, it is the simplest theory that successfully captures the correlated induced metal-insulator transition, i.e. mott transition. Density function theory (DFT) is a very efficient method to deal with many-electron systems, thus currently quantum molecular dynamics (QMD) simulations are dominantly based on DFT, however DFT fails to describe many strong electron correlation phenomenon, for example the mott transition.

We proposed a new scheme of quantum molecular dynamics based on the Gutzwiller method, the Gutzwiller quantum molecular dynamics (GQMD). A liquid Hubbard model is studied by GQMD, two schemes of mott metal-insulator transition is found at different densities, based on which a phase diagram can be given to describe different states of the Hubbard liquid system. An effort to apply GQMD to real materials is also made on hydrogen system at high temperature and pressure conditions.



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