|
Lecturer:
|
|
|
|
Teaching Division:
|
|
Theoretical Chemistry and Crystallography
|
|
Educational and
professional goals:
|
|
Designed for students who wish to acquire knowledge in numerical and statistical methods as well as to learn the skills which are necessary to solve computational problems of chemical sciences.
|
|
Course description:
|
|
Errors of elemental calculations. Interpolation in one dimension. Lagrange's polynomials. Splines. Numerical differentiation and integration. Difference operators. Newton-Cotes quadratures. Richardson's extrapolation. Gauss, Hermite's and Laguerre's quadratures. Linear equations with general and symmetric matrices. Gauss's elimination. LU decomposition. Inverse matrix. Iterative methods for linear equations. Eigenvalues and eigenvectors of symmetric matrices. Nonlinear systems. Newton-Raphson method. Finding minima and maxima of functions. Steepest descent method. Nelder-Mead algorithm. Ordinary differential equations. Runge-Kutta's methods. Sample problems of chemical kinetics. Verlet's algorithm in molecular dynamics. Partial differential equations. Finite difference methods. Sample equations of diffusion, heat transfer and theoretical chemistry.
|
|
Required background:
|
|
Mathematics, physics and chemistry (1st and 2nd year Chemistry).
|
|
Form of assessment:
|
|
Test
|
|
Remarks:
|
|
Recommended for Chemical Informatics and Modeling students.
|
