The confined hydrogen atom with a moving nucleus

We study the hydrogen atom confined to a spherical box with impenetrable walls but, unlike earlier pedagogical articles on the subject, we assume that the nucleus also moves. We obtain the ground-state energy approximately by means of first--order perturbation theory and by a more accurate variational approach. We show that it is greater than the one for the case in which the nucleus is clamped at the center of the box. Present approach resembles the well-known treatment of the helium atom with clamped nucleus

Systematic first-principles study of impurity hybridization in NiAl

We have performed a systematic first-principles computational study of the effects of impurity atoms (boron, carbon, nitrogen, oxygen, silicon, phosporus, and sulfur) on the orbital hybridization and bonding properties in the intermetallic alloy NiAl using a full-potential linear muffin-tin orbital method. The matrix elements in momentum space were used to calculate real-space properties: onsite parameters, partial densities of states, and local charges. In impurity atoms that are empirically known to be embrittler (N and O) we found that the 2s orbital is bound to the impurity and therefore does not participate in the covalent bonding. In contrast, the corresponding 2s orbital is found to be delocalized in the cohesion enhancers (B and C). Each of these impurity atoms is found to acquire a net negative local charge in NiAl irrespective of whether they sit in the Ni or Al site. The embrittler therefore reduces the total number of electrons available for covalent bonding by removing some of the electrons from the neighboring Ni or Al atoms and localizing them at the impurity site. We show that these correlations also hold for silicon, phosporus, and sulfur.Comment: Revtex, 8 pages, 7 eps figures, to appear in Phys. Rev.

Beam Orientation Optimization for Intensity Modulated Radiation Therapy using Adaptive l1 Minimization

Beam orientation optimization (BOO) is a key component in the process of IMRT treatment planning. It determines to what degree one can achieve a good treatment plan quality in the subsequent plan optimization process. In this paper, we have developed a BOO algorithm via adaptive l_1 minimization. Specifically, we introduce a sparsity energy function term into our model which contains weighting factors for each beam angle adaptively adjusted during the optimization process. Such an energy term favors small number of beam angles. By optimizing a total energy function containing a dosimetric term and the sparsity term, we are able to identify the unimportant beam angles and gradually remove them without largely sacrificing the dosimetric objective. In one typical prostate case, the convergence property of our algorithm, as well as the how the beam angles are selected during the optimization process, is demonstrated. Fluence map optimization (FMO) is then performed based on the optimized beam angles. The resulted plan quality is presented and found to be better than that obtained from unoptimized (equiangular) beam orientations. We have further systematically validated our algorithm in the contexts of 5-9 coplanar beams for 5 prostate cases and 1 head and neck case. For each case, the final FMO objective function value is used to compare the optimized beam orientations and the equiangular ones. It is found that, our BOO algorithm can lead to beam configurations which attain lower FMO objective function values than corresponding equiangular cases, indicating the effectiveness of our BOO algorithm.Comment: 19 pages, 2 tables, and 5 figure