ONETEP Documentation
Contents:
Starting with ONETEP
Working with GitHub
Ground State Calculation Setup
Correlation and Constrained DFT
Dynamics
Transition States and NEB
Spectroscopy and Transport
Population Analysis
GPU Acceleration
ONETEP using GPUs
QM/MM (TINKTEP) and Polarisable Embedding
Properties
Relaxation
Density Functional Tight Binding (DFTB)
Performance considerations
Developer Area
ONETEP Documentation
GPU Acceleration
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GPU Acceleration
Contents:
ONETEP using GPUs