ONETEP Documentation
7.1
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 Accelerated Code
QM/MM (TINKTEP) and Polarisable Embedding
Properties
Relaxation
Density Functional Tight Binding (DFTB)
Performance considerations
Developer Area
ONETEP Documentation
Correlation and Constrained DFT
View page source
Correlation and Constrained DFT
Contents:
DFT+
\(U\)
(+
\(J\)
)
Constrained Density Functional Theory (cDFT)