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Register a new userRadiation trapping in 1D using the Markov chain formalism: A computational physics project
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Added by
Eduardo Nunes-Pereira
Publication date
2007
fields
Physics
and research's language is
English
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A computational model study for complete frequency redistribution linear incoherent two-level atomic radiation trapping in optically dense media using the multiple scattering representation is presented. This model study discuss at length the influence of the spectral distributions, overall opacity and emission quantum yield to trapping distorted ensemble quantities stressing physical insight and with a non-specialist audience in mind. Macroscopic reemission yield, lifetime, steady state spectra and spatial distributions are calculated as a function of intrinsic emission yield, opacity and external excitation mode for Doppler, Lorentz and Voigt lineshapes. The work could constitute the basis for a final undergraduate or beginning graduate project in computational physics instruction and implements the analytical developments of the previous instalment of this contribution.
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A simple stochastic formulation of the multiple scattering representation solution of the classical linear incoherent trapping problem is presented for a broad audience. A clear connection with the alternative Holsteins solution ansatz is emphasized by the (re)interpretation of the fundamental mode as the one associated with a relaxed nonchanging spatial distribution of excitation. Expressions for overall relaxation parameters (ensemble emission yield and lifetime) as well as time-resolved (decay and spatial distribution) and steady-state quantities (spectra and spatial distribution) are given with the fundamental mode contribution singled out. The multiple scattering representation is advocated for final undergraduate and beginning graduate physics instruction based on physical insight and computation feasibility. This will be illustrated in the following instalment of this contribution.
We describe an undergraduate course where physics students are asked to conceive an outreach project of their own. The course alternates between the project conception and teachings about pedagogy and outreach, and ends in a public show. We describe its practical implementation and benefits. Through a student survey and an analysis of their projects, we discuss the merits and flaws of this learning-by-doing teaching approach for physics.
Computational Thinking (CT) is still a relatively new term in the lexicon of learning objectives and science standards. There is not yet widespread agreement on the precise definition or implementation of CT, and efforts to assess CT are still maturing, even as more states adopt K-12 computer science standards. In this article we will try to summarize what CT means for a typical introductory (i.e. high school or early college) physics class. This will include a discussion of the ways that instructors may already be incorporating elements of CT in their classes without knowing it. Our intention in writing this article is to provide a helpful, concise and readable introduction to this topic for physics instructors. We also put forward some ideas for what the future of CT in introductory physics may look like.
We investigated the electronic and structural properties of the infinite linear carbon chain (carbyne) using density functional theory (DFT) and the random phase approximation (RPA) to the correlation energy. The studies are performed in vacuo and for carbyne inside a carbon nano tube (CNT). In the vacuum, semi-local DFT and RPA predict bond length alternations of about 0.04 {AA} and 0.13 {AA}, respectively. The frequency of the highest optical mode at the $Gamma$ point is 1219 cm$^{-1}$ and about 2000 cm$^{-1}$ for DFT and the RPA. Agreement of the RPA to previous high level quantum chemistry and diffusion Monte-Carlo results is excellent. For the RPA we calculate the phonon-dispersion in the full Brillouine zone and find marked quantitative differences to DFT calculations not only at the $Gamma$ point but also throughout the entire Brillouine zone. To model carbyne inside a carbon nanotube, we considered a (10,0) CNT. Here the DFT calculations are even qualitatively sensitive to the k-points sampling. At the limes of a very dense k-points sampling, semi-local DFT predicts no bond length alternation (BLA), whereas in the RPA a sizeable BLA of 0.09 {AA} prevails. The reduced BLA leads to a significant red shift of the vibrational frequencies of about 350 cm$^{-1}$, so that they are in good agreement with experimental estimates. Overall, the good agreement between the RPA and previously reported results from correlated wavefunction methods and experimental Raman data suggests that the RPA provides reliable results at moderate computational costs. It hence presents a useful addition to the repertoire of correlated wavefunction methods and its accuracy clearly prevails for low dimensional systems, where semi-local density functionals struggle to yield even qualitatively correct results.
To increase public awareness of theoretical materials physics, a small group of high school students is invited to participate actively in a current research projects at Chalmers University of Technology. The Chalmers research group explores methods for filtrating hazardous and otherwise unwanted molecules from drinking water, for example by adsorption in active carbon filters. In this project, the students use graphene as an idealized model for active carbon, and estimate the energy of adsorption of the methylbenzene toluene on graphene with the help of the atomic-scale calculational method density functional theory. In this process the students develop an insight into applied quantum physics, a topic usually not taught at this educational level, and gain some experience with a couple of state-of-the-art calculational tools in materials research.
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