[PDF] Numerical Chemistry eBook

Author : Anu Sharma
Publisher : S. Chand Publishing
Page : 1007 pages
File Size : 42,50 MB
Release : 2009
Category : Science
ISBN : 8121930596

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An ideal book for the students of XI and XII (CBSE, ISC and the State Boards who are using Core Curriculum) and also useful for the students preparing for various Engineering & Medical Entrance Examinations.

Author : Prerna Bansal
Publisher : Walter de Gruyter GmbH & Co KG
Page : 254 pages
File Size : 39,80 MB
Release : 2024-08-19
Category : Science
ISBN : 3111334503

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Numerical methods are the mathematical procedures that approximate the solution of complex mathematical problems into much simpler form and which find a wide variety of use while solving complex Physical Chemistry problems. This book aims to aide in understanding of such numerical methods including solving complex differential equations and numerical differentiation & integration. Moreover it also explains various statistical tests used in Analytical Chemistry for data analysis. The author has tried to include as many example from Chemistry problems for a better understanding of the methods.

Author : Kevin D. Dorfman
Publisher : Cambridge University Press
Page : 513 pages
File Size : 21,17 MB
Release : 2017-01-11
Category : Mathematics
ISBN : 1107135117

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This undergraduate textbook integrates the teaching of numerical methods and programming with problems from core chemical engineering subjects.

Author : Venera Khoromskaia
Publisher : Walter de Gruyter GmbH & Co KG
Page : 343 pages
File Size : 14,63 MB
Release : 2018-06-11
Category : Mathematics
ISBN : 3110391376

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The conventional numerical methods when applied to multidimensional problems suffer from the so-called "curse of dimensionality", that cannot be eliminated by using parallel architectures and high performance computing. The novel tensor numerical methods are based on a "smart" rank-structured tensor representation of the multivariate functions and operators discretized on Cartesian grids thus reducing solution of the multidimensional integral-differential equations to 1D calculations. We explain basic tensor formats and algorithms and show how the orthogonal Tucker tensor decomposition originating from chemometrics made a revolution in numerical analysis, relying on rigorous results from approximation theory. Benefits of tensor approach are demonstrated in ab-initio electronic structure calculations. Computation of the 3D convolution integrals for functions with multiple singularities is replaced by a sequence of 1D operations, thus enabling accurate MATLAB calculations on a laptop using 3D uniform tensor grids of the size up to 1015. Fast tensor-based Hartree-Fock solver, incorporating the grid-based low-rank factorization of the two-electron integrals, serves as a prerequisite for economical calculation of the excitation energies of molecules. Tensor approach suggests efficient grid-based numerical treatment of the long-range electrostatic potentials on large 3D finite lattices with defects.The novel range-separated tensor format applies to interaction potentials of multi-particle systems of general type opening the new prospects for tensor methods in scientific computing. This research monograph presenting the modern tensor techniques applied to problems in quantum chemistry may be interesting for a wide audience of students and scientists working in computational chemistry, material science and scientific computing.

Author : Victor J. Law
Publisher : CRC Press
Page : 249 pages
File Size : 44,51 MB
Release : 2013-03-05
Category : Mathematics
ISBN : 1482201593

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While teaching the Numerical Methods for Engineers course over the last 15 years, the author found a need for a new textbook, one that was less elementary, provided applications and problems better suited for chemical engineers, and contained instruction in Visual Basic for Applications (VBA). This led to six years of developing teaching notes that