A Tour of the
Foundations of Computational Chemistry
And Material Science


Abstract

The problems addressed in 'computational chemistry and material science' are the fundamental problems of atomic and molecular systems. Computational chemistry and material science is a generic phrase which covers a wide range of computational methods, approximations and procedures to calculate structure, reactivity, and many other properties of atomic and molecular systems. These methods apply to atoms, small molecules, macromolecules and polymers and solids. These lectures will provide a discussion of the necessary equations, the common algorithms to implement these equations and the approximations of each scheme. Determine how to apply computer solutions to research needs.
This is NOT primarily a presentation of available third party software, but rather an overview of current computational schemes and their application to problems.

The target audience is the researcher new to computational chemistry methods or a novice in a particular computational approach. The discussions are introductory with a minimum of mathematical rigor. One goal is to become familiar with the current computational technology. This is accomplished through a statement of the science including the approximations and computational methods.

Additional information for parallel processing for computational chemistry and material science can be found at: The Regional Training Center for Parallel Processing . These lectures have an audio component. For information on the necessary tools see: RTCPP Software Technology .

Lecture Overview

First stop on the tour, the computational methods. This review of computational methods is classified into four major areas (an arbitrary division);

Lecture 1: ab initio
Solving Schrodinger's equation for the distribution of electric charge in an atomic or molecular system. This presentation includes:
  1. The Hartree-Fock approximation.
  2. Post Hartree-Fock schemes to improve the accuracy of the calculation of the distribution of electric charge.
  3. A discussion of basis sets
  4. An introduction to semi-empirical methods is presented. The semi-empirical method contains additional approximations to reduce the complexity of the full ab initio calculation.
  5. An overview of Density Functional Theory (DFT) is presented. In DFT, the fundamental quantity is the electron density, not the wave function.
  6. A presention of schemes to optimize molecular geometries.
  7. The relativistic quantum method, Dirac-Fock, which combines Special Relativity and quantum mechanics to improve accuracy of small molecule calculations.
References
Lecture 2: Classical Modeling
This phrase is used to describe the computations based on classical physics. The approach is based on a general force field function (potential energy function) which describes the internal energy of the molecule. The force field parameters, which are the interaction strengths, are derived from experiment or other calculations. This includes molecular dynamics, free energy perturbation and other methods.
Additional information for parallel molecular dynamics algorithms is also available. (This is a voice annotated lecture.) This includes discussion of the parallel computing aspects of traditional molecular dynamics algorithms including particle based and domain based decompositions methods and a parallel Fast Multipole Methods.
References
Lecture 3: Quantum Molecular Dynamics
This approach combines classical and quantum methods to solve large molecular systems and solids with improved accuracy.
References
Lecture 4: Visualization
This is an increasingly important part of computational science in general. The application of visualization methods, including animation, is presented.
Additional information for scientific visualization is also available. (This is a voice annotated lecture.) This is a general lecture about scientific visualization.

The tour continues, next stop:

Applying the methods.
Using the methods of computational chemistry to predict the properties and behavior of molecular systems.



Author: Ken Flurchick,
E-mail: kenf@osc.edu
© Ken Flurchick 1997