A small world to explore with huge potential

(http://www.tcqp.fi/)

Quantum Mechanics and the Schroedinger equation are extremely important, and the recent improvement of computer power has made in-silico drug design feasible.

Computational Chemistry is amazing; it attract basic, theoretical, and applied scientist.

A basic QM approach based upon the Roothan-Hall Approach includes

1.) Calculate the integrals from the Fock matrix

2.) Calculate the overlap matrix

3.) Diagonalise S

4.) Form S^-1/2

5.) Guess an initial density matrix P

6.) Form the Fock matrix using the integrals and the density matrix P

7.) Form F`=S^-1/2FS^-1/2

8.) Solve the secular equation|F`-EI| = 0 to obtain the eigenvalues E and the eigenvectors C` by

diagonalising F`.

9.) Calculate the molecular orbital coefficients, C from C=S^-1/2C`

10.) Calculate a new density matrix P, from the matrix C.

11.) Check for convergence. If there is not yet a convergence repeat from step 6 by utilizing the new

density matrix P.

Consequently, for some people QM is like a black hole, to difficult to understand.

However, there are excellent books available:

Molecular Modelling (Principles and Applications) Andrew R. Leach

Quantum Chemistry Ira N. Levine

Quantum Chemistry and Molecular Interactions Andrew Cooksy

Computational Drug Design David C. Young

The Quantum Theory of Atoms in Molecules C. F. Matta and R. J. Boyd

Do you remember the first time you learned about musical notes and playing an instrument?

Certainly, it took you time and devotion.

In similarity, to learn the mathematical approaches for QM will take some time and devotion, but then a whole new world will open up for you.

I am always amazed when I study about QM that such a small equation

(http://www.butterflyeffect.ca/Close/Pages/SchrodingersEquation.html)

leads to drugs that save the life of patients.

We have to change the mindset of people.

Natural sciences and mathematical approaches are not painful to learn, they are fun, as this enables a bright future for humans.

Studying an equation, to follow a derivation is wonderful. To read a book about QM is similar to visit the Louvre, masterworks of art are waiting for you to be explored.

Natural Sciences is shear beauty and we should teach our children to embrace this topic.