A multi-fragment real-time extension of projected density matrix embedding theory: Non-equilibrium electron dynamics in extended systems

Dariia Yehorova; Joshua S. Kretchmer

doi:10.1063/5.0146973

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arXiv · 2209.06368

A multi-fragment real-time extension of projected density matrix embedding theory: Non-equilibrium electron dynamics in extended systems

Dariia Yehorova·Joshua S. Kretchmer

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Abstract

In this work, we derive a multi-fragment real-time extension of projected density matrix embedding theory (pDMET) designed to treat non-equilibrium electron dynamics in strongly correlated systems. As in the previously developed static pDMET, real-time pDMET partitions the total system into many fragments; the coupling between each fragment and the rest of the system is treated through a compact representation of the environment in terms of a quantum bath. Real-time pDMET involves simultaneously propagating the wavefunctions for each separate fragment-bath embedding system along with an auxiliary mean-field wavefunction of the total system. The equations of motion are derived by (i) projecting the time-dependent Schrodinger equation in the fragment and bath space associated with each separate fragment and by (ii) enforcing the pDMET matching conditions between the global 1-particle reduced density matrix (1-RDM) obtained from the fragment calculations and the mean-field 1-RDM at all points in time. The accuracy of the method is benchmarked through comparisons to the time-dependent density-matrix renormalization group (TD-DMRG) and time-dependent Hartree-Fock (TDHF) theory; the methods were applied to a single-impurity Anderson model and multi-impurity Anderson models with ordered and disordered distributions of the impurities. The results demonstrate a large improvement over TDHF and rapid convergence to the exact dynamics with an increase in fragment size. Our results demonstrate that real-time pDMET is a promising and flexible method to simulate non-equilibrium electron dynamics in heterogeneous systems of large size.

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Dariia Yehorova, Joshua S. Kretchmer. 2022-09-14. A multi-fragment real-time extension of projected density matrix embedding theory: Non-equilibrium electron dynamics in extended systems. https://doi.org/10.1063/5.0146973

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