Analytically Solvable Schroedinger Equation: Hydrogen Atom

Analytical Solution to Radial Part

The PDF file Solve_HAtom_AtomicUnit.pdf illustrates how to solve a Schrodinger equation using powerful analytical capabilities of Mathematica. Implement this yourself in Mathematica, and examine the wavefunction and radial probability distribution function of hydrogen. This example illustrates the essence of calculation of atomic orbitals and the role of Skater functions

Illustration of Variational Principle and Dirac's Bra-Ket Notation

The PDF file VarPrinc_HAtom_Accurate.pdf file illustrates how to calculate the energy of hydrogen atom when the accurate wave function is known. Implement this yourself in Mathematica, and think how could this program be modified such that it could optimize approximate wave functions.

Approximate Ab Initio Calculations

Remote Computational Resources

Ab Initio calculations can be very demanding of computer resources and calculations of larger molecules, or calculations with larger basis sets are often practical only in dedicated workstations, computer clusters, or supercomputers. Such computers have typically large (more than 1 TB) hard disks disks and large (more than 4 GB) memories allowing to storage integrals that arise during the computation. Such computers often have a number of processors allowing either parallel execution of one job on several processors, or simultaneous execution of multiple jobs. In this tutorial you will learn to interact with one remote computer housed in the Department of Chemistry and Biochemistry; you will learn how to access and use a supercomputer in TeraGrid later in the course.

To continue reading click on the link below:

https://people.chem.ucsb.edu/kahn/kalju/chem126/public/gaussian_intro.html