Ab initio calculation and physical insights gained through linkage to continuum theories

Thesis (Ph.D.)--Massachusetts Institute of Technology, Dept. of Physics, 2000.Includes bibliographical references (p. 159-165).We explore the use of ab initio, density-functional methods for the study of large-scale materials problems. Three examples are presented: (i) the interplay of surface and edge reconstructions in long silicon nanowires, where we examine the effects on electrical and mechanical properties; (ii) the calculation of solvation effects based on ab initio dielectric models, where we derive the dielectric treatment as a coarse-grained molecular description, apply our method to the hydrolysis reaction of methylene chloride, and examine simplifications to our ab initio method; and (iii) the study of screw dislocation cores in bcc molybdenum and tantalum, where we find core structures contrary to those commonly accepted and barriers to dislocation motion in better agreement with experiment. Methodologically, we present a new matrix-based, algebraic formalism for ab initio calculations which modularizes and isolates the roles played by the basis set, the energy functional, the algorithm used to achieve self-consistency, and the computational kernels. Development and implementation of new techniques amounts to derivation and transcription of algebraic expressions. Modularizing the computational kernels yields portable codes that are easily optimized and parallelized, and we present highly efficient kernels for scalar, shared, and distributed memory computers. We conclude with an analytical study of the spatial locality of the single-particle density matrix in solid-state systems. This locality reflects the localization of electronic states and is essential for real-space and O(N) methods. We derive new behavior for this spatial range contrary to previous proposals, and we verify our findings in model semiconductors, insulators, and metals.by Sohrab Ismail-Beigi.Ph.D

Numerical Approximate Methods for Solving Linear and Nonlinear Integral Equations

Integral equation has been one of the essential tools for various area of applied mathematics. In this work, we employed different numerical methods for solving both linear and nonlinear Fredholm integral equations. A goal is to categorize the selected methods and assess their accuracy and efficiency. We discuss challenges faced by researchers in this field, and we emphasize the importance of interdisciplinary effort for advancing the study on numerical methods for solving integral equations. Integral equations can be viewed as equations which are results of transformation of points in a given vector spaces of integrable functions by the use of certain specific integral operators to points in the same space. If, in particular, one is concerned with function spaces spanned by polynomials for which the kernel of the corresponding transforming integral operator is separable being comprised of polynomial functions only, then several approximate methods of solution of integral equations can be developed. This work, specially, deals with the development of different wavelet methods for solving integral and intgro-differential equations. Wavelets theory is a relatively new and emerging area in mathematical research. It has been applied in a wide range of engineering disciplines; particularly, wavelets are very successfully used in signal analysis for waveform representations and segmentations, time frequency analysis, and fast algorithms for easy implementation. Wavelets permit the accurate representation of a variety of functions and operators. Moreover, wavelets establish a connection with fast numerical algorithms. Wavelets can be separated into two distinct types, orthogonal and semi-orthogonal. The preliminary concept of integral equations and wavelets are first presented in Chapter 1. Classification of integral equations, construction of wavelets and multi-resolution analysis (MRA) have been briefly discussed and provided in this chapter. In Chapter 2, different wavelet methods are constructed and function approximation by these methods with convergence analysis have been presented. In Chapter 3, linear semi-orthogonal compactly supported B-spline wavelets together with their dual wavelets have been applied to approximate the solutions of Fredholm integral equations (both linear and nonlinear) of the second kind and their systems. Properties of these wavelets are first presented; these properties are then utilized to reduce the computation of integral equations to some algebraic equations. Convergence analysis of B-spline method has been discussed in this chapter. Again, in Chapter 4, system of nonlinear Fredholm integral equations have been solved by using hybrid Legendre Block-Pulse functions and xiii Bernstein collocation method. In Chapter 5, two practical problems arising from chemical phenomenon, have been modeled as Fredholm- Hammerstein integral equations and solved numerically by different numerical techniques. First, COSMO-RS model has been solved by Bernstein collocation method, Haar wavelet method and Sinc collocation method. Second, Hammerstein integral equation arising from chemical reactor theory has been solved by B-spline wavelet method. Comparison of results have been demonstrated through illustrative examples. In Chapter 6, Legendre wavelet method and Bernoulli wavelet method have been developed to solve system of integro-differential equations. Legendre wavelets along with their operational matrices are developed to approximate the solutions of system of nonlinear Volterra integro-differential equations. Also, nonlinear Volterra weakly singular integro-differential equations system has been solved by Bernoulli wavelet method. The properties of these wavelets are used to reduce the system of integral equations to a system of algebraic equations which can be solved numerically by Newton's method. Rigorous convergence analysis has been done for these wavelet methods. Illustrative examples have been included to demonstrate the validity and applicability of the proposed techniques. In Chapter 7, we have solved the second order Lane-Emden type singular differential equation. First, the second order differential equation is transformed into integro-differential equation and then solved by Legendre multi-wavelet method and Chebyshev wavelet method. Convergence of these wavelet methods have been discussed in this chapter. In Chapter 8, we have developed a efficient collocation technique called Legendre spectral collocation method to solve the Fredholm integro-differential-difference equations with variable coefficients and system of two nonlinear integro-differential equations which arise in biological model. The proposed method is based on the Gauss-Legendre points with the basis functions of Lagrange polynomials. The present method reduces this model to a system of nonlinear algebraic equations and again this algebraic system has been solved numerically by Newton's method. The study of fuzzy integral equations and fuzzy differential equations is an emerging area of research for many authors. In Chapter 9, we have proposed some numerical techniques for solving fuzzy integral equations and fuzzy integro-differential equations. Fundamentals of fuzzy calculus have been discussed in this chapter. Nonlinear fuzzy Hammerstein integral equation has been solved by Bernstein polynomials and Legendre wavelets, and then compared with homotopy analysis method. We have solved nonlinear fuzzy Hammerstein Volterra integral equations with constant delay by Bernoulli wavelet method and then compared with B-spline wavelet method. Finally, fuzzy integro-differential equation has been solved by Legendre wavelet method and compared with homotopy analysis method. In fuzzy case, we have applied two-dimensional numerical methods which are discussed in chapter 2. Convergence analysis and error estimate have been also provided for Bernoulli wavelet method. xiv The study of fractional calculus, fractional differential equations and fractional integral equations has a great importance in the field of science and engineering. Most of the physical phenomenon can be best modeled by using fractional calculus. Applications of fractional differential equations and fractional integral equations create a wide area of research for many researchers. This motivates to work on fractional integral equations, which results in the form of Chapter 10. First, the preliminary definitions and theorems of fractional calculus have been presented in this chapter. The nonlinear fractional mixed Volterra-Fredholm integro-differential equations along with mixed boundary conditions have been solved by Legendre wavelet method. A numerical scheme has been developed by using Petrov-Galerkin method where the trial and test functions are Legendre wavelets basis functions. Also, this method has been applied to solve fractional Volterra integro-differential equations. Uniqueness and existence of the problem have been discussed and the error estimate of the proposed method has been presented in this work. Sinc Galerkin method is developed to approximate the solution of fractional Volterra-Fredholm integro-differential equations with weakly singular kernels. The proposed method is based on the Sinc function approximation. Uniqueness and existence of the problem have been discussed and the error analysis of the proposed method have been presented in this chapte

Abstracts on Radio Direction Finding (1899 - 1995)

The files on this record represent the various databases that originally composed the CD-ROM issue of "Abstracts on Radio Direction Finding" database, which is now part of the Dudley Knox Library's Abstracts and Selected Full Text Documents on Radio Direction Finding (1899 - 1995) Collection. (See Calhoun record https://calhoun.nps.edu/handle/10945/57364 for further information on this collection and the bibliography). Due to issues of technological obsolescence preventing current and future audiences from accessing the bibliography, DKL exported and converted into the three files on this record the various databases contained in the CD-ROM. The contents of these files are: 1) RDFA_CompleteBibliography_xls.zip [RDFA_CompleteBibliography.xls: Metadata for the complete bibliography, in Excel 97-2003 Workbook format; RDFA_Glossary.xls: Glossary of terms, in Excel 97-2003 Workbookformat; RDFA_Biographies.xls: Biographies of leading figures, in Excel 97-2003 Workbook format]; 2) RDFA_CompleteBibliography_csv.zip [RDFA_CompleteBibliography.TXT: Metadata for the complete bibliography, in CSV format; RDFA_Glossary.TXT: Glossary of terms, in CSV format; RDFA_Biographies.TXT: Biographies of leading figures, in CSV format]; 3) RDFA_CompleteBibliography.pdf: A human readable display of the bibliographic data, as a means of double-checking any possible deviations due to conversion

Collected Papers (on Physics, Artificial Intelligence, Health Issues, Decision Making, Economics, Statistics), Volume XI

This eleventh volume of Collected Papers includes 90 papers comprising 988 pages on Physics, Artificial Intelligence, Health Issues, Decision Making, Economics, Statistics, written between 2001-2022 by the author alone or in collaboration with the following 84 co-authors (alphabetically ordered) from 19 countries: Abhijit Saha, Abu Sufian, Jack Allen, Shahbaz Ali, Ali Safaa Sadiq, Aliya Fahmi, Atiqa Fakhar, Atiqa Firdous, Sukanto Bhattacharya, Robert N. Boyd, Victor Chang, Victor Christianto, V. Christy, Dao The Son, Debjit Dutta, Azeddine Elhassouny, Fazal Ghani, Fazli Amin, Anirudha Ghosha, Nasruddin Hassan, Hoang Viet Long, Jhulaneswar Baidya, Jin Kim, Jun Ye, Darjan Karabašević, Vasilios N. Katsikis, Ieva Meidutė-Kavaliauskienė, F. Kaymarm, Nour Eldeen M. Khalifa, Madad Khan, Qaisar Khan, M. Khoshnevisan, Kifayat Ullah,, Volodymyr Krasnoholovets, Mukesh Kumar, Le Hoang Son, Luong Thi Hong Lan, Tahir Mahmood, Mahmoud Ismail, Mohamed Abdel-Basset, Siti Nurul Fitriah Mohamad, Mohamed Loey, Mai Mohamed, K. Mohana, Kalyan Mondal, Muhammad Gulfam, Muhammad Khalid Mahmood, Muhammad Jamil, Muhammad Yaqub Khan, Muhammad Riaz, Nguyen Dinh Hoa, Cu Nguyen Giap, Nguyen Tho Thong, Peide Liu, Pham Huy Thong, Gabrijela Popović‬‬‬‬‬‬‬‬‬‬, Surapati Pramanik, Dmitri Rabounski, Roslan Hasni, Rumi Roy, Tapan Kumar Roy, Said Broumi, Saleem Abdullah, Muzafer Saračević, Ganeshsree Selvachandran, Shariful Alam, Shyamal Dalapati, Housila P. Singh, R. Singh, Rajesh Singh, Predrag S. Stanimirović, Kasan Susilo, Dragiša Stanujkić, Alexandra Şandru, Ovidiu Ilie Şandru, Zenonas Turskis, Yunita Umniyati, Alptekin Ulutaș, Maikel Yelandi Leyva Vázquez, Binyamin Yusoff, Edmundas Kazimieras Zavadskas, Zhao Loon Wang.‬‬‬