I'm a software developer interested in learning quantum mechanics to simulate chemistry. I know it's a very difficult topic, so I consider it a long term "someday/maybe" goal, and I’m not sure it's even possible.

I've listened to some video lectures in introductory QM courses like Susskind's and Brant Carlson's youtube videos, and the content so far seems far removed from computing "chemistry" things like electron orbital shapes or bond energies.

Is it possible to simulate the time evolution of something "simple" like the colliding and reacting molecules in: $2\mathrm{H}_2 + \mathrm{O}_2 \rightarrow 2\mathrm{H_2O}$? I mean simulate from first principles – pure quantum mechanics without any estimates like "pretend this atom is a mass on a spring", etc.

If it is possible, what is a rough outline of the college courses required to go from point A to B – from intro quantum mechanics to the understanding needed to write code for that simulation? (Maybe it's less about the physics and more about tricky computational techniques of estimating solutions to equations?)

## Best Answer

Yes, it is possible. Working with pure quantum mechanics means you will need to solve the many-body Schrödinger equation, which has no exact solution, so some approximation must be done numerically. Different approaches into solving this equations gave birth to different numerical methods, and some methods are more efficient for solving specific problems, like the one you mentioned.

You may want to look for the terms: Ab initio, First Principles methods, computational chemistry, Density Functional Theory. I have even seen some dedicated courses on youtube.

Some popular softwares used in this field are: Gaussian, VASP, GAMESS, DMol, Quantum Espresso.