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arXiv:1209.3327 · The Journal of Chemical Physics

Non-Hermitian wave packet approximation of Bloch optical equations

Éric Charron, Maxim Sukharev

Published Jan 11, 2013• 12 citations
arXivHTMLPDF

Abstract

We introduce a non-Hermitian approximation of Bloch optical equations. This approximation provides a complete description of the excitation, relaxation, and decoherence dynamics of ensembles of coupled quantum systems in weak laser fields, taking into account collective effects and dephasing. In the proposed method, one propagates the wave function of the system instead of a complete density matrix. Relaxation and dephasing are taken into account via automatically adjusted time-dependent gain and decay rates. As an application, we compute the numerical wave packet solution of a time-dependent non-Hermitian Schrödinger equation describing the interaction of electromagnetic radiation with a quantum nano-structure, and compare the calculated transmission, reflection, and absorption spectra with those obtained from the numerical solution of the Liouville-von Neumann equation. It is shown that the proposed wave packet scheme is significantly faster than the propagation of the full density matrix while maintaining small error. We provide the key ingredients for easy-to-use implementation of the proposed scheme and identify the limits and error scaling of this approximation.

DOI
10.1063/1.4774056

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We introduce a non-Hermitian approximation of Bloch optical equations. This approximation provides a complete description of the excitation, relaxation, and decoherence dynamics of ensembles of coupled quantum systems in weak laser fields, taking into account collective effects and dephasing. In the proposed method, one propagates the wave function of the system instead of a complete density matrix. Relaxation and dephasing are taken into account via automatically adjusted time-dependent gain and decay rates. As an application, we compute the numerical wave packet solution of a time-dependent non-Hermitian Schrödinger equation describing the interaction of electromagnetic radiation with a quantum nano-structure, and compare the calculated transmission, reflection, and absorption spectra with those obtained from the numerical solution of the Liouville-von Neumann equation. It is shown that the proposed wave packet scheme is significantly faster than the propagation of the full density matrix while maintaining small error. We provide the key ingredients for easy-to-use implementation of the proposed scheme and identify the limits and error scaling of this approximation.
We introduce a non-Hermitian Schrödinger-type approximation of optical Bloch equations for two-level systems. This approximation provides a complete and accurate description of the coherence and decoherence dynamics in both weak and strong laser fields at the cost of losing accuracy in the description of populations. In this approach, it is sufficient to propagate the wave function of the quantum system instead of the density matrix, providing that relaxation and dephasing are taken into account via automatically adjusted time-dependent gain and decay rates. The developed formalism is applied to the problem of scattering and absorption of electromagnetic radiation by a thin layer comprised of interacting two-level emitters.
We study the Maxwell–Bloch model, which describes the propagation of a laser through a material and the associated interaction between laser and matter (polarization of the atoms through light propagation, photon emission and absorption, etc.). The laser field is described through Maxwell's equations, a classical equation, while matter is represented at a quantum level and satisfies a quantum Liouville equation known as the Bloch model. Coupling between laser and matter is described through a quadratic source term in both equations. The model also takes into account partial relaxation effects, namely the trend of matter to return to its natural thermodynamic equilibrium. The whole system involves 6 + N(N + 1)/2 unknowns, the six-dimensional electromagnetic field plus the N(N + 1)/2 unknowns describing the state of matter, where N is the number of atomic energy levels of the considered material. We consider at once a high frequency and weak coupling situation, in the general case of anisotropic electromagnetic fields that are subject to diffraction. Degenerate energy levels are allowed. The whole system is stiff and involves strong nonlinearities. We show the convergence to a nonstiff, nonlinear, coupled Schrödinger-rate model, involving 3 + N unknowns. The electromagnetic field is eventually described through its envelope, one unknown vector in ℂ3. It satisfies a Schrödinger equation that takes into account propagation and diffraction of light inside the material. Matter on the other hand is described through a N-dimensional vector describing the occupation numbers of each atomic level. It satisfies Einstein's rate equation that describes the jumps of the electrons between the various atomic energy levels, as induced by the interaction with light. The rate of exchange between the atomic levels is proportional to the intensity of the laser field. The whole system is the physically natural nonlinear model. In order to provide an important and explicit example, we completely analyze the specific (two-dimensional) Transverse Magnetic case, for which formulae turn out to be simpler. Technically speaking, our analysis does not enter the usual mathematical framework of geometric optics: it is more singular, and requires an ad hoc Ansatz.
Time-dependent density functional theory (TDDFT) has developed into an efficient and versatile description of realistic extended many-electron systems driven, e.g., by strong laser fields. It accounts for the fully coherent evolution of the NNN-electron wave packet representing an isolated system. Decoherence as encountered in open systems by coupling to external degrees of freedom of a bath of, e.g., phonons or defects, is, by construction, absent. In this work we present an open-quantum system (OQS) extension of TDDFT accounting for dephasing and decoherence due to electron-phonon or defect scattering. We test the OQS-TDDFT for high-harmonic generation and irreversible changes of dielectric properties in solids driven by strong ir and mid-ir laser pulses. We present applications to diamond as a prototypical wide band-gap dielectric. For weak pulses we demonstrate the equivalence of OQS-TDDFT with the solution of the Bloch equations for the reduced one-particle density matrix while differences appear at high excitation densities. Our study highlights the importance of the accurate representation of the band structure in simulations of the harmonic spectrum. Narrow avoided crossings within the Brillouin zone can give rise to Bloch-type oscillations.
The solutions of the time-independent Schr\"odinger equation for non-Hermitian (NH) Hamiltonians have been extensively studied and calculated in many different fields of physics by using L2{L}^{2}L2 methods that originally have been developed for the calculations of bound states. The existing non-Hermitian formalism breaks down when dealing with wave packets (WPs). An open question is how time-dependent expectation values can be calculated when the Hamiltonian is NH? Using the FFF-product formalism that was recently proposed by Moiseyev and Lein [J. Phys. Chem. 107, 7181 (2003)] we calculate the time-dependent expectation values of different observable quantities for a simple well-known study test case model Hamiltonian. We carry out a comparison between these results and those obtained from conventional (i.e., Hermitian) quantum mechanics (QM) calculations. The remarkable agreement between these results emphasizes the fact that in NH QM, unlike standard QM, there is no need to split the entire space into two regions, i.e., the interaction region and its surrounding. Our results open a door for a type of WP propagation calculations within the NH QM formalism that until now were impossible. In particular our work is relevant to the many different fields in physics and chemistry where complex absorbing potentials are introduced in order to reduce the propagation calculations to a restricted region in space where the artificial reflections from the edge of the numerical grid or box are avoided.
An approximate numerical method is proposed and discussed for solving the evolution of the spin density operator when the quantum system has an interaction with an external electromagnetic field.In this method by separating the relaxation and field interaction processes at small steps, instead of solving the conventional Liouville-von Neumann or Bloch differential equations, the time evolution of the density operator is efficiently obtained by a two-stage numerical algorithm.Here we have compared the results of this approach with Bloch equation results for a twolevel quantum system.The proposed approach has potential applications in calculation of the time evolution for different atomic system including nuclear or electron spin resonance systems.
Typically, we are interested in a small system (a few particles, or some region in space), entangled with its surroundings. Exact equations (Dyson or Nakajima–Zwanzig) for the reduced system dynamics are readily derived using suitable projection operators. They are rarely solvable, however, since full account is taken for mutual influences between the system and its environment. Nevertheless, for weak mutual coupling, environment-induced dynamics in the (small) system can be much slower than system-induced dynamics in the (large) environment. This justifies the Born–Markov approximation, leading to closed equations for the system. In Hilbert space, we demonstrate the emergence of irreversible dynamics and exponential decay for pure sates. In Liouville space, we derive the Redfield equation. Invoking the secular (or, rotating-wave) approximation, we derive Pauli’s master equations, which properly account for relaxation to equilibrium. Rates of spontaneous emission, coherence transfer (Bloch equations), and pure dephasing are derived and analyzed for a dissipative qubit.