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Bulletin of the American Physical Society

Second Quantization of Many-Body Dispersion Formalism: Towards Efficient Quantum Modeling of Million-Atom Systems in Complex Environments

Matteo Gori, Alexandre Tkatchenko, Philip Kurian

Published Mar 15, 2021• 0 citations
OpenAlex

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We present a formalism for studying the influence of dispersive and absorbing dielectric bodies on a radiating atom in the framework of quantization of the phenomenological Maxwell equations for given complex permittivities of the bodies. In Markov approximation, the rate of spontaneous decay and the line shift associated with it can then be related to the complex permittivities and geometries of the bodies via the dyadic Green function of the classical boundary value problem of electrodynamics -- a result which is in agreement with second-order calculations for microscopic model systems. The theory is applied to an atom near a planar interface as well as to an atom in a spherical cavity. The latter, also known as the real-cavity model for spontaneous decay of an excited atom embedded in a dielectric, is compared with the virtual-cavity model. Connections with other approaches are mentioned and the results are compared.
We propose a new strategy to solve the Tkatchenko-Scheffler Many-Body Dispersion (MBD) model’s equations. Our approach overcomes the original O(N**3) computational complexity that limits its applicability to large molecular systems within thecontext of O(N) Density Functional Theory (DFT). First, in order to generate the required frequency-dependent screenedpolarizabilities, we introduce an efficient solution to the Dyson-like self-consistent screening equations. The scheme reducesthe number of variables and, coupled to a DIIS extrapolation, exhibits linear-scaling performances. Second, we apply astochastic Lanczos trace estimator resolution to the equations evaluating the many-body interaction energy of coupled quantumharmonic oscillators. While scaling linearly, it also enables communication-free pleasingly-parallel implementations. As the resulting O(N) stochastic massively parallel MBD approach is found to exhibit minimal memory requirements, it opens up the possibility of computing accurate many-body van der Waals interactions of millions-atoms’ complex materials and solvated biosystems with computational times in the range of minutes.
Chapter 17 begins by approaching the general problem of a quantum system subject to a time-dependent perturbation. We then apply perturbation theory to the interaction of atomic matter with the radiation field and derive the most important radiative corrections. Atomic transitions – both induced and spontaneous – are discussed in detail, with some important applications. The formal introduction of field quantization allows us to make contact with quantum electrodynamics and quantum optics and discuss the Jaynes–Cummings model. Stochastic electrodynamics, in which the matter–field interaction is not a perturbation but is present ab initio, is used to explain atomic stability and its breakdown leading to radiative transitions. In the same spirit, the quantization of the field is physically justified by deriving the conventionally postulated field operators and their basic commutators. The chapter ends with a brief introduction to second quantization, an elegant and powerful formalism for describing and analyzing quantum many-body systems.