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Teaching Quantum Chemistry With Python
Thomas Markovich [email protected]
Graduate Student at Harvard University
Alán Aspuru-Guzik
David TempelAdrian Jinich
What is Quantum Chemistry"The underlying physical laws necessary for the mathematical theory of a large part of physics and the whole of chemistry are thus completely known, and the difficulty is only that the exact application of these laws leads to equations much too complicated to be soluble. It therefore becomes desirable that approximate practical methods of applying quantum mechanics should be developed, which can lead to an explanation of the main features of complex atomic systems without too much computation.”
- PAM Dirac, 1929
How is Quantum Chemistry Normally Taught?
• Quantum Mechanics (QM) first, Chemistry second
• QM requires a solid understanding of ODEs, PDEs, Linear Algebra
• Give chemists a crash course in math
• Solve toy models
Goals of This Course
• Have the computer take care of the mechanics
• Focus on realistic models
• Bring the chemical intuition back to quantum chemistry
• Teach basic python (this was most students first experience with programming)
Set-Up of The Course
• In class lectures that covered material and programming
• Python homework assignments
• All programming done in iPython
• Used Virtualbox with 32-bit linux mint
In-Class Demo
Final Exercises
Successes
• Students learned a lot of python basics
• Students learned a lot of quantum chemistry
• Students wrote a complete hartree fock code
Lessons
• Virtualization is a “resource hog”
• Mental models of your program are incredibly important
• Debugging is a nontrivial skill, and something we should have emphasized more
Thanks!!