A derivation of the conditions under which bosonic operators exactly capture fermionic structure and dynamics

The dynamics of many-body fermionic systems are important in problems ranging from catalytic reactions at electrochemical surfaces to transport through nanojunctions and offer a prime target for quantum computing applications. Here, we derive the set of conditions under which fermionic operators can...

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Veröffentlicht in:The Journal of chemical physics 2023-03, Vol.158 (9), p.094112-094112
Hauptverfasser: Montoya-Castillo, Andrés, Markland, Thomas E.
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container_title The Journal of chemical physics
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creator Montoya-Castillo, Andrés
Markland, Thomas E.
description The dynamics of many-body fermionic systems are important in problems ranging from catalytic reactions at electrochemical surfaces to transport through nanojunctions and offer a prime target for quantum computing applications. Here, we derive the set of conditions under which fermionic operators can be exactly replaced by bosonic operators that render the problem amenable to a large toolbox of dynamical methods while still capturing the correct dynamics of n-body operators. Importantly, our analysis offers a simple guide on how one can exploit these simple maps to calculate nonequilibrium and equilibrium single- and multi-time correlation functions essential in describing transport and spectroscopy. We use this to rigorously analyze and delineate the applicability of simple yet effective Cartesian maps that have been shown to correctly capture the correct fermionic dynamics in select models of nanoscopic transport. We illustrate our analytical results with exact simulations of the resonant level model. Our work provides new insights as to when one can leverage the simplicity of bosonic maps to simulate the dynamics of many-electron systems, especially those where an atomistic representation of nuclear interactions becomes essential.
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subjects Cartesian coordinates
Chemical reactions
Dynamic structural analysis
Dynamics
Nuclear interactions
Operators
Quantum computing
Time correlation functions
title A derivation of the conditions under which bosonic operators exactly capture fermionic structure and dynamics
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