Prop

Capabilities

Hamiltonians

DFT XC-functionals LDA, PW91, PBE, RPBE, PBEsol, WC
Hybrid functionals PBE0, B3LYP, sX-LDA, the HSE family of functionals (including user-defined parameterisation)
LDA+U and GGA+U
Semi-empirical dispersion corrections (DFT+D)

Structural methods

Full variable-cell geometry optimisation using BFGS, LBFGS and TPSD
Geometry optimisation using internal co-ordinates
Geometry optimisation using damped molecular dynamics
Transition-state search using LST/QST method

Molecular Dynamics

Molecular Dynamics including fixed and variable-cell MD
NVE, NVT, NPH and NPT ensembles
Path-integral MD for quantum nuclear motion

Vibrational Spectroscopy

Phonon dispersion and DOS over full Brillouin-Zone using DFPT methods
Phonon dispersion and DOS over full Brillouin-Zone using supercell methods
IR and raman intensities

Dielectric Properties

Born effective charges and dielectric permittivity
Frequency-dependent dielectric permittivity in IR range
Wannier Functions
Electrostatic correction for polar slab models

Solid-state NMR spectroscopy

Chemical Shifts
Electric Field Gradient tensors
J-coupling

Optical and other Spectroscopies

EELS/ELNES and XANES Spectra
Optical matrix elements and spectra

Electronic properties

Band-structure calculations
Mulliken population analysis
Hirshfeld population analysis
Electron Localisation Functions (ELF)

Pseudopotentials

Supports Vanderbilt ultrasoft and norm-conserving pseudopotentials
Built in "On The Fly" pseudopotential generator
Self-consistent Pseudpotentials
(non self-consistent) PAW for properties calculations

Electronic Solvers

Block Davidson solver with density mixing
Ensemble DFT for metals

Code and Parallelism

Runs on machines from a PC to a supercomputer
Modern code written in modular fashion in Fortran 95
Parallel execcution using MPI
Data distribution over plane-waves, k-points and bands
CML output for interfacing to external tools such as jmol.

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