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Phaseless Auxiliary-Field Quantum Monte Carlo Method for Cavity-QED Matter Systems
Lukas Weber1,2, Leonardo Dos Anjos Cunha1, Miguel A Morales1
1Center for Computational Quantum Physics, The Flatiron Institute, 162 Fifth Avenue, New York, New York, 10010, United States.
Journal of Chemical Theory and Computation
|January 17, 2025
Summary
We generalized the phaseless auxiliary-field quantum Monte Carlo (AFQMC) method for cavity quantum-electrodynamical (QED) matter systems. This accurate and scalable approach enables simulations of polaritonic chemistry and extended QED matter systems.
Area of Science:
- Quantum mechanics
- Computational chemistry
- Quantum electrodynamics
Background:
- Cavity quantum electrodynamics (QED) describes interactions between light and matter.
- Accurate simulation of these systems is computationally challenging.
- Existing methods may lack gauge invariance or scalability.
Purpose of the Study:
- To generalize the phaseless auxiliary-field quantum Monte Carlo (AFQMC) method for cavity QED matter systems.
- To develop a computationally efficient and accurate method for simulating light-matter interactions.
- To enable simulations of complex QED phenomena like polaritonic chemistry.
Main Methods:
- Generalization of the phaseless auxiliary-field quantum Monte Carlo (AFQMC) method.
- Formulation in both Coulomb and dipole gauges.
- Benchmarking against full configuration interaction and QED coupled cluster (QED-CCSD) calculations.
Main Results:
- Achieved gauge invariance within correlation-consistent Gaussian basis sets.
- Demonstrated significant accuracy enhancement of QED-CCSD with perturbative triples correction.
- Developed a gauge-invariant method for evaluating photon occupation number.
Conclusions:
- The generalized AFQMC method offers high accuracy and favorable computational scaling.
- This approach is suitable for simulating polaritonic chemistry and extended QED matter systems.
- The method provides a robust tool for advancing the study of light-matter interactions.
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