Contents:
Starting with ONETEP
Working with GitHub
Ground State Calculation Setup
Correlation and Constrained DFT
DFT+
\(U\)
(+
\(J\)
)
Constrained Density Functional Theory (cDFT)
Dynamics
Transition States and NEB
Spectroscopy and Transport
Population Analysis
GPU Acceleration
QM/MM (TINKTEP) and Polarisable Embedding
Properties
Relaxation
Density Functional Tight Binding (DFTB)
Performance considerations
Developer Area
ONETEP Keyword List
ONETEP Documentation
Correlation and Constrained DFT
View page source
Correlation and Constrained DFT
Contents:
DFT+
\(U\)
(+
\(J\)
)
Constrained Density Functional Theory (cDFT)