Quantum Chemistry and NNPs

This section introduces quantum chemistry, including density functional theory (DFT), and neural network potentials (NNPs). Use it as a reference when choosing a level of theory for quantum chemistry and related workflows. For submission instructions and workflow-specific science, choose a workflow guide.

Quantum chemistry

• Quantum chemistry overview
• Methods
• Basis sets
• Dispersion corrections
• Calculation tasks
• Optimization modes

Periodic systems

• Plane-wave DFT
• X-ray diffraction and symmetry
• Band structures
• Density of states
• Elastic tensor

Neural network potentials

• Workshop on AI for materials and molecules