Course Material

Monday

Week overview:

• week_overview_Torun.pdf

General aspects of electronic ground states:

• genAspects_Torun.pdf

Introduction to Jupyter notebooks:

• jupyter_student.ipynb

• jupyter_instructor.ipynb

Tuesday

Hartree–Fock:

• hartree-fock_student.ipynb

• hartree-fock_instructor.ipynb

DFT:

• dft_student.ipynb

• dft_instructor.ipynb

Wednesday

MP2:

• mp2_student.ipynb

• mp2_instructor.ipynb

• mp2.pdf

Thursday

Structure optimization:

• optimization_student.ipynb

• optimization_instructor.ipynb

Force fields and molecular dynamics:

• thursday-afternoon.zip

• tuto_thursday_instructor.ipynb

• Lecture-md-thursday-afternoon.pptx

Friday

Visualization:

• friday.zip

• tuto_friday_instructor.ipynb

• troun-viz.pptx

• VIAMD wiki

• VIAMD tutorials

• video-of-lecture