Quantum Transport Calculations Using Periodic Boundary Conditions

An efficient new method is presented to calculate the quantum transports using periodic boundary conditions. This method allows the use of conventional ground state ab initio programs without big changes. The computational effort is only a few times of a normal ground state calculation, thus it makes accurate quantum transport calculations for large systems possible.Comment: 9 pages, 6 figure

Modeling two-state cooperativity in protein folding

A protein model with the pairwise interaction energies varying as local environment changes, i.e., including some kinds of collective effect between the contacts, is proposed. Lattice Monte Carlo simulations on the thermodynamical characteristics and free energy profile show a well-defined two-state behavior and cooperativity of folding for such a model. As a comparison, related simulations for the usual G\={o} model, where the interaction energies are independent of the local conformations, are also made. Our results indicate that the evolution of interactions during the folding process plays an important role in the two-state cooperativity in protein folding.Comment: 5 figure

Bidirectional optimization of the melting spinning process

This is the author's accepted manuscript (under the provisional title "Bi-directional optimization of the melting spinning process with an immune-enhanced neural network"). The final published article is available from the link below. Copyright 2014 @ IEEE.A bidirectional optimizing approach for the melting spinning process based on an immune-enhanced neural network is proposed. The proposed bidirectional model can not only reveal the internal nonlinear relationship between the process configuration and the quality indices of the fibers as final product, but also provide a tool for engineers to develop new fiber products with expected quality specifications. A neural network is taken as the basis for the bidirectional model, and an immune component is introduced to enlarge the searching scope of the solution field so that the neural network has a larger possibility to find the appropriate and reasonable solution, and the error of prediction can therefore be eliminated. The proposed intelligent model can also help to determine what kind of process configuration should be made in order to produce satisfactory fiber products. To make the proposed model practical to the manufacturing, a software platform is developed. Simulation results show that the proposed model can eliminate the approximation error raised by the neural network-based optimizing model, which is due to the extension of focusing scope by the artificial immune mechanism. Meanwhile, the proposed model with the corresponding software can conduct optimization in two directions, namely, the process optimization and category development, and the corresponding results outperform those with an ordinary neural network-based intelligent model. It is also proved that the proposed model has the potential to act as a valuable tool from which the engineers and decision makers of the spinning process could benefit.National Nature Science Foundation of China, Ministry of Education of China, the Shanghai Committee of Science and Technology), and the Fundamental Research Funds for the Central Universities

An ELU Network with Total Variation for Image Denoising

In this paper, we propose a novel convolutional neural network (CNN) for image denoising, which uses exponential linear unit (ELU) as the activation function. We investigate the suitability by analyzing ELU's connection with trainable nonlinear reaction diffusion model (TNRD) and residual denoising. On the other hand, batch normalization (BN) is indispensable for residual denoising and convergence purpose. However, direct stacking of BN and ELU degrades the performance of CNN. To mitigate this issue, we design an innovative combination of activation layer and normalization layer to exploit and leverage the ELU network, and discuss the corresponding rationale. Moreover, inspired by the fact that minimizing total variation (TV) can be applied to image denoising, we propose a TV regularized L2 loss to evaluate the training effect during the iterations. Finally, we conduct extensive experiments, showing that our model outperforms some recent and popular approaches on Gaussian denoising with specific or randomized noise levels for both gray and color images.Comment: 10 pages, Accepted by the 24th International Conference on Neural Information Processing (2017

Long period perturbations of earth satellite orbits

All the equations involved in extending the PS phi solution to include the long periodic and second order secular effects of the zonal harmonics are presented. Topics covered include DSphi elements and relations for their conconical transformation into the PS phi elements; the solution algorithm based on the Von Zeipel method; and the elimination of long periodic terms and analytical integration of primed variables. The equations were entered into the ASOP program, checked out, and verified. Comparisons with numerical integrations show the long period theory to be accurate within several meters after 800 revolutions

Automatic mathematical modeling for space application

A methodology for automatic mathematical modeling is described. The major objective is to create a very friendly environment for engineers to design, maintain and verify their model and also automatically convert the mathematical model into FORTRAN code for conventional computation. A demonstration program was designed for modeling the Space Shuttle Main Engine simulation mathematical model called Propulsion System Automatic Modeling (PSAM). PSAM provides a very friendly and well organized environment for engineers to build a knowledge base for base equations and general information. PSAM contains an initial set of component process elements for the Space Shuttle Main Engine simulation and a questionnaire that allows the engineer to answer a set of questions to specify a particular model. PSAM is then able to automatically generate the model and the FORTRAN code. A future goal is to download the FORTRAN code to the VAX/VMS system for conventional computation