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:
- 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
-
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