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VeloxChem: quantum chemistry towards pre-exascale and beyond
Setting up your system
Setting up VeloxChem on a HPC cluster
The lesson
First steps with VeloxChem
Modern HPC architectures
Performance theory
Scaling study: self-consistent field calculations
An overview of electron-repulsion integral evaluation algorithms
Scaling study: excitation energies with linear response
Complex polarization propagator in the X-ray region
Exciton calculation
Natural transition orbitals
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