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:
- The Hartree-Fock approximation.
- Post Hartree-Fock schemes to improve the accuracy
of the calculation of the distribution of electric
charge.
- A discussion of basis sets
- 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.
- An overview of Density Functional Theory (DFT)
is presented. In DFT, the fundamental quantity is
the electron density, not the wave function.
- A presention of schemes to optimize molecular
geometries.
- 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