Featured Post

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.

Featured Post

1206

I am happy to announce that registration for Maple Conference 2021, to be held Nov. 2-5, is now open! The event is once again virtual and free this year. On our home page, you can find information about our keynote presentations. Our keynote speakers this year are Dr. Veselin Jungic, Dr. Evelyne Hubert and Dr. Laurent Bernardin.

The Agenda & Event Format page contains preliminary information about the event and will be updated as the agenda develops. This page describes two add-on workshops that are also free of charge: "Maple Programming: Beyond the Basics" and "Advanced Problem Solving with Regular Chains".

You can register for both the conference and the add-on workshops here: Maple Conference 2021. I hope to see you all in November!



how to use results from "solve"

Maple asked by jrive 105 August 02

why won't this simplify?

Maple 2020 asked by jrive 105 August 02