## Documentation for specific functionality

For general help on standard total energy and force calculations, see the tutorials and the list of input variables.

Advice on environment variables and other settings to consider when launching ONETEP

Below are various documents outlining the use of specific elements of functionality:

### Ground State Calculation Setup

Pseudoatomic Solver

Conduction NGWF Optimisation

Finite-temperature Ensemble-DFT calculations

AQUA-FOE calculations

Density kernel and Hamiltonian mixing (kernel_diis)

Empirical dispersion corrections

Van der Waals Density Functional Calculations

Realspace Local Pseudopotentials

Implicit Solvation (older versions) |
Implicit Solvation (newer versions)

Implicit Solvation -- explanation of changes | Implicit Solvation examples

Spherical-wave resolution of identity (SWRI), Distributed Multipole Analysis (DMA), and Hartree-Fock exchange (HFx)

Species Dependent Scissor Shifts

Embedded Mean-Field Theory

### Correlation and Constrained DFT

DFT+U Calculations (also called LDA+U)

Constrained DFT keyword list (work in progress)

Constrained DFT input file checklist (work in progress)

### Dynamics

Born-Oppenheimer Molecular Dynamics

Phonon Calculations

### Transition States and NEB

### Spectroscopy and Transport

Local and Partial Density of States Calculations

Linear-Response Time-Dependent DFT calculations (lr_tddft)

Electron Energy Loss Spectroscopy

Electronic transport calculations in ONETEP

Spectral Function Unfolding

### Population Analysis

Natural Bond Orbital Calculations

Density derived electrostatic and chemical electron density partitioning (DDEC)

### GPU Accelerated Code

GPU accelerated implementation

### QM/MM (TINKTEP) and polarisable embedding

QM/MM (TINKTEP) and polarisable embedding

### Properties

Energy Decomposition Analysis (EDA)

Electron Localisation Descriptor