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arXiv:1809.08990 · Journal of Physics Conference Series

Infrared Problem in Cold Atom Quantum Physisorption on 2D Materials

Sanghita Sengupta, Dennis P. Clougherty

Published Dec 1, 2018• 3 citations
arXivHTMLPDF

Abstract

Results from four different approximations to the phonon-assisted quantum adsorption rate for cold atoms on a 2D material are compared and contrasted: (1) a loop expansion (LE) based on the atom-phonon coupling, (2) non-crossing approximation (NCA), (3) independent boson model approximation (IBMA), and (4) a leading-order soft-phonon resummation method (SPR). The SPR method treats the adsorbed atom as a surface polaron where the phonon cloud accompanying the bound atom is a phonon coherent state. We conclude that, of the four approximations considered, only the SPR method gives a divergence-free result in the large membrane regime at finite temperature. The other three methods give an adsorption rate that diverges in the limit of an infinite surface.

DOI
10.1088/1742-6596/1148/1/012007

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Results from four different approximations to the phonon-assisted quantum adsorption rate for cold atoms on a 2D material are compared and contrasted: (1) a loop expansion (LE) based on the atom-phonon coupling, (2) non-crossing approximation (NCA), (3) independent boson model approximation (IBMA), and (4) a leading-order soft-phonon resummation method (SPR). The SPR method treats the adsorbed atom as a surface polaron where the phonon cloud accompanying the bound atom is a phonon coherent state. We conclude that, of the four approximations considered, only the SPR method gives a divergence-free result in the large membrane regime at finite temperature. The other three methods give an adsorption rate that diverges in the limit of an infinite surface.
The bound-state-plus-two-phonon resonances in scattering of atoms by surface phonons are considered in detail. We compute the dependence of single phonon transition probabilities on the initial energy performing large-scale coupled channel calculations. It turns out that the resonances in this case are relatively strong and sharp. Furthermore, due to a new implementation we are able to consider two- and three-phonon resonances in the scattering in full detail. It turns out the two phonon resonances should be observable but three phonon resonances not.
We study phonon-mediated transitions between translational levels of an atom in a surface-induced potential. We present a general master equation governing the dynamics of the translational states of the atom. In the framework of the Debye model, we derive compact expressions for the rates for both upward and downward transitions. Numerical calculations for the transition rates are performed for a deep silica-induced potential allowing for a large number of bound levels as well as free states of a cesium atom. The total absorption rate is shown to be determined mainly by the bound-to-bound transitions for deep bound levels and by bound-to-free transitions for shallow bound levels. Moreover, the phonon emission and absorption processes can be orders of magnitude larger for deep bound levels as compared to the shallow bound ones. We also study various types of transitions from free states. We show that, for thermal atomic cesium with a temperature in the range from $100\phantom{\rule{0.3em}{0ex}}\ensuremath{\mu}\mathrm{K}\phantom{\rule{0.3em}{0ex}}\text{to}\phantom{\rule{0.3em}{0ex}}400\phantom{\rule{0.3em}{0ex}}\ensuremath{\mu}\mathrm{K}$ in the vicinity of a silica surface with a temperature of 300K300\phantom{\rule{0.3em}{0ex}}\mathrm{K}300K, the adsorption (free-to-bound decay) rate is about two times larger than the heating (free-to-free upward decay) rate, while the cooling (free-to-free downward decay) rate is negligible.
Non-Fermi liquids in d=2d=2d=2 spatial dimensions can arise from coupling a Fermi surface to a gapless boson. At finite temperature, however, the perturbative quantum field theory description breaks down due to infrared divergences. These are caused by virtual static bosonic modes and affect both fermionic and bosonic correlators. We show how these divergences are resolved by self-consistent boson and fermion self-energies that resum an infinite class of diagrams and correct the standard Eliashberg equations. Extending a previous approach in $d=3\ensuremath{-}\ensuremath{\epsilon}$ dimensions, we find a new ``thermal non-Fermi liquid'' regime that violates the scaling laws of the zero-temperature fixed point and dominates over a wide range of scales. We conclude that basic properties of quantum phase transitions and quantum-classical crossovers at finite temperature are modified in crucial ways in systems with soft bosonic fluctuations, and we begin a study of some of the phenomenological consequences.
We study phonon-mediated transitions between translational levels of an atom in a surface-induced potential. We present a general master equation governing the dynamics of the translational states of the atom. In the framework of the Debye model, we derive compact expressions for the rates for both upward and downward transitions. Numerical calculations for the transition rates are performed for a deep silica-induced potential allowing for a large number of bound levels as well as free states of a cesium atom. The total absorption rate is shown to be determined mainly by the bound-to-bound transitions for deep bound levels and by bound-to-free transitions for shallow bound levels. Moreover, the phonon emission and absorption processes can be orders of magnitude larger for deep bound levels as compared to the shallow bound ones. We also study various types of transitions from free states. We show that, for thermal atomic cesium with temperature in the range from 100 μμμK to 400 μμμK in the vicinity of a silica surface with temperature of 300 K, the adsorption (free-to-bound decay) rate is about two times larger than the heating (free-to-free upward decay) rate, while the cooling (free-to-free downward decay) rate is negligible.
In this thesis, I explore dissipative quantum dynamics of several prototypical model systems via various approaches, ranging from approximate to numerically exact schemes. In particular, in the realm of the approximate I explore the accuracy of Padé–resummed master equations and the fewest switches surface hopping (FSSH) algorithm for the spin–boson model, and non-crossing approximations (NCA) for the Anderson–Holstein model. Next, I develop new and exact Monte Carlo approaches and test them on the spin–boson model. I propose well–defined criteria for assessing the accuracy of Padé-resummed quantum master equations, which correctly demarcate the regions of parameter space where the Padé approximation is reliable. I continue the investigation of spin–boson dynamics by benchmark comparisons of the semiclassical FSSH algorithm to exact dynamics over a wide range of parameters. Despite small deviations from golden-rule scaling in the Marcus regime, standard surface hopping algorithm is found to be accurate over a large portion of parameter space. The inclusion of decoherence corrections via the augmented FSSH algorithm improves the accuracy of dynamical behavior compared to exact simulations, but the effects are generally not dramatic for the cases I consider. Next, I introduce new methods for numerically exact real-time simulation based on real-time diagrammatic Quantum Monte Carlo (dQMC) and the inchworm algorithm. These methods optimally recycle Monte Carlo information from earlier times to greatly suppress the dynamical sign problem. In the context of the spin–boson model, I formulate the inchworm expansion in two distinct ways: the first with respect to an expansion in the system–bath coupling and the second as an expansion in the diabatic coupling. In addition, a cumulant version of the inchworm Monte Carlo method is motivated by the latter expansion, which allows for further suppression of the growth of the sign error. I provide a comprehensive comparison of the performance of the inchworm Monte Carlo algorithms to other exact methodologies as well as a discussion of the relative advantages and disadvantages of each. Finally, I investigate the dynamical interplay between the electron–electron interaction and the electron–phonon coupling within the Anderson–Holstein model via two complementary NCAs: the first is constructed around the weak-coupling limit and the second around the polaron limit. The influence of phonons on spectral and transport properties is explored in equilibrium, for non-equilibrium steady state and for transient dynamics after a quench. I find the two NCAs disagree in nontrivial ways, indicating that more reliable approaches to the problem are needed. The complementary frameworks used here pave the way for numerically exact methods based on inchworm dQMC algorithms capable of treating open systems simultaneously coupled to multiple fermionic and bosonic baths.
The irradiation by infrared laser light of an atom adsorbed on the surface of a harmonic crystal is considered. The dynamic coupling between the atom (its motion) and the substrate degrees of freedom (phonon field) in the presence of a confining potential well (van der Waals bond between atom and crystal) gives rise to thermal relaxation of this adbond configuration. Both the atom and the substrate are assumed to be transparent, but the bond is allowed to have non-vanishing dipole-moment matrix elements, which couple the external field to the adsorbate. The equation of motion for the reduced adbond density operator is obtained with reservoir theory, and the relaxation constants are expressed in properties of the crystal. With a similar method, the spectral profile for absorption of weak radiation is derived. Subsequently, the illumination by a strong finite-linewidth laser field which is in close resonance with a single transition of the adbond is examined. The optical Bloch equations in operator form are derived and applied to study the process of laser heating of the crystal. It is pointed out how this mechanism can be understood as resulting from (multi)photon-phonon conversion reactions which are mediated by the adbond.