Presentation Overview

An outline of computational methods, classified into four major areas;

ab initio Methods
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
Classical Modeling Methods
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.
References
Mixed Methods:Quantum Molecular Dynamics
This approach combines classical and quantum methods to solve large molecular systems and solids with improved accuracy.
References
Scientific Visualization
The application of visualization methods, including animation, is presented.


Author: Ken Flurchick