J F Ogilvie

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December and Maple 2021.2 have both arrived, which means that we can look forward to year 2022 and Maple 2022.

        What should we like to find new in Maple 2022?  Here follow a few suggestions, to which readers of Maple Primes can add.

        In my opinion the weakest feature of Maple 2021 is the solution of integral equations.  Even when this package was first introduced into Maple, a couple of decades ago, it was weak, applicable to only linear such equations.  A quarter century earlier, David Stoutemyer (a true genius and entrepreneur, originator of Mu-Math, Mu-Lisp, Derive and computer-algebra capabilities incorporated in calculators of Texas Instruments) had published code for non-linear integral equations, based on Reduce.  There is a Handbook of Integral Equations by Polyanin and Manzhirov that lists about 2000 solutions of integral equations.  Let Maple 2022 be the basis of a boast by Maplesoft for Maple to be able to solve 96 per cent of those equations, in the same way that Edgardo Cheb-Terrab can (rightfully) boast that Maple can solve 96 per cent of differential equations in a standard compilation.  Any differential equation can, apparently, be converted to an integral equation, whereas the converse is not true.  For this reason alone, the development of solution of integral equations should become a priority to assist users of Maple.

        Another area worthy of expansion and enhancement is the solution of differential equations in terms of Heun functions; that capability is already present, but working with those functions in their present form is difficult and slow.  The inclusion of related functions, such as Lame functions, into Maple is long overdue.  Although efforts have been devoted to the development of the physics package in recent years, culminating in a tremendous achievement of capability, only a few physicists in the world can appreciate that luxury, whereas the solution of differential, and integral, equations permeates all science and engineering. 

          What items are on your list of wishes for Maple 2022?

Mathematics for Chemistry with Symbolic Computation

J. F. Ogilvie

            This interactive electronic textbook, in the form of Maple worksheets, is released in its sixth edition, 2021 August.  This book has two major divisions, mathematics for chemistry -- the mathematics that any instructor of a course in chemistry would wish a student thereof to understand and to be able to implement, and mathematics of chemistry, in the sense of the classic volumes by Margenau and Murphy -- mathematical treatments of particular topics in chemistry from an introductory post-secondary level to a post-graduate level. The content, which includes not only chapters in previous editions that have been revised but also additional chapters on quantum mechanics, molecular spectrometry and advanced chemical kinetics, has been collected during two decades, with many contributions from other authors, acknowledged in particular locations.  Each chapter includes not only explanatory treatments but also illuminating examples and exercises with chemical applications where practicable.

 

Mathematics for chemistry      0  introduction to Maple commands

                                                 1  numbers, symbols and elementary functions

                                                 2  plotting, geometry, trigonometry and functions

                                                 3  differential calculus

                                                 4  integral calculus

                                                 5  multivariate calculus

                                                 6  linear algebra

                                                 7  differential and integral equations

                                                 8  probability, statistics, regression and optimisation

Mathematics of chemistry       9  chemical equilibrium

                                                10  group theory

                                                11  graph theory

                                                12  quantum mechanics in three parts -- models, atoms and molecules

                                                13  molecular spectrometry

                                                14  Fourier transforms

                                                15  advanced chemical kinetics

                                                16  dielectric and magnetic properties

The content freely available at https://www.maplesoft.com/applications/view.aspx?SID=154267 includes also a published report on teaching mathematics with symbolic software and an interactive periodic chart that yields information about particular chemical elements and their isotopic variants.

            The nature of this electronic interactive textbook makes it applicable with an instructor in a traditional setting, or computer laboratory, for which the material of mathematics for chemistry could be reasonably covered in three or four semesters, but even for self study.  The chapters on quantum mechanics and Fourier transforms are available as separate textbooks in the same format.

Quantum Mechanics for Chemistry

J. F. Ogilvie

 

            This interactive electronic textbook, freely available from the Maple Application Centre [https://www.maplesoft.com/applications/view.aspx?SID=154768] in the form of three Maple worksheets comprises three extensive chapters, on model systems, atoms and molecules in turn.  As quantum mechanics is neither a chemical theory nor even a physical theory but a collection of methods, numbering at least thirteen, or algorithms, for calculations on systems of an atomic scale, it is appropriate that computer software combining both strong arithmetical and symbolic capabilities, i.e. Maple, be applied to implement this material.  The book includes calculations involving five of the known methods, and provides many examples and exercises for a reader to enhance understanding of the principles and practice. For the first and third chapters, a readable text as .pdf is also provided but the extent of the second chapter precludes this possibility.

            The objective of this textbook is to demonstrate how the principles of the varied methods become implemented in practical calculations. The chapter on model systems includes treatments of several oscillators that might serve as prototypical of features of diatomic molecules.  The chapter on atoms includes the most extensive treatment available on solutions of Schroedinger's equation for the hydrogen atom, in all four systems of coordinates in which the variables are separable, and also in momentum space.  The chapter on molecules includes an introduction to transparent quantum-chemical calculations, which enables a reader to understand each stage of a calculation on a simple atomic or molecular system leading to a self-consistent field and even to Moeller-Plesset perturbation theory of second order and application of density functionals, which can provide an excellent basis for a subsequent use of opaque numerical programs for calculation of molecular structures and properties.

            This textbook contains, with permission, contributions from several eminent chemists, mathematicians and physicists, acknowledged in the particular locations, that complement the explanatory descriptive text as a profound introduction to quantum mechanics in a context of chemical education.

            We announce the release of a new book, of title Fourier Transforms for Chemistry, which is in the form of a Maple worksheet.  This book is freely available through Maple Application Centre, either as a Maple worksheet with no output from commands or as a .pdf file with all output and plots.

            This interactive electronic book in the form of a Maple worksheet comprises six chapters containing Maple commands, plus an overview 0 as an introduction.  The chapters have content as follows.

  -   1    continuous Fourier transformation

  -   2    electron diffraction of a gaseous sample

  -   3    xray diffraction of a crystal and a powder

  -   4    microwave spectrum of a gaseous sample

  -   5    infrared and Raman spectra of a liquid sample

  -   6    nuclear magnetic resonance of various samples

            This book will be useful in courses of physical chemistry or devoted to the determination of molecular structure by physical methods.  Some content, duly acknowledged, has been derived and adapted from other authors, with permission.

When this question was asked here earlier, I neglected to suggest or to emphasize two further items.  Now, on revising Mathematics for Chemistry with [Maple], I recognise that I should have included these two objectives for inclusion in Maple 2021.

- an extended and improved spreadsheet with symbolic capability; I suspect that Maple was the only software for symbolic computation to include such a facility, which sadly has become deprecated, for no obvious reason.

- a much extended capability to solve integral equations; publications dating from 1976 -- i.e. before Maple! -- have shown what is possible; Maple's capabilities for differential equations might still be superior, although the competition is becoming close, so further efforts in the development of both differential and integral equations are timely and appropriate.  Related to differential equations is naturally the extension of capabilities of special functions, both to extend present functions and to produce new functions, such as those of Lame.

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