Molecular Modeling on High Performance Computer Systems
Workshop (October 12-16, KTH, Stockholm)
The molecular modeling workshop aims to provide doctoral students with hands-on
experience in carrying out electronic structure calculations on high-performance
computer systems. The week-long workshop will cover the essential tasks of molecular
modeling: standard electronic structure computations using density functional theory
methods; various molecular properties computations with density functional theory and
ab initio correlated methods; modeling of complex heterogeneous environments using
hybrid quantum mechanics/molecular mechanics methods.
The workshop will be held from Monday to Friday (October 12-16, 2020), and will include
morning lectures and afternoon hands-on exercises. Currently, we plan to organize all
activities remotely via zoom. The schedule of lectures are given below:
MONDAY (October 12):
9:00-12:00 Introduction to scientific Python
14:00-17:00 Quantum chemistry using Jupyter notebook
TUESDAY (October 13):
9:00-12:00 Density Functional Theory (DFT) methods for molecules
14:00-17:00 DFT modeling of catalytic processes
WEDNESDAY (October 14):
9:00-12:00 Molecular properties
14:00-17:00 DFT computations of spectroscopic parameters
THURSDAY (October 15):
9:00-12:00 Correlated methods for molecular properties
14:00-17:00 ADC(2) computations of spectroscopic parameters
FRIDAY (October 16):
9:00-12:00 Quantum mechanics/molecular mechanics (QM/MM) methods
14:00-17:00 QM/MM modeling of solvated optical probes
