- Ground-state calculations:
- Self-consistent total energies and forces;
- Electronic minimization with efficient iterative diagonalization techniques, damped-dynamics, conjugate-gradients;
- Kohn-Sham orbitals;
- Gamma-point and k-point sampling, and a variety of broadening schemes (Fermi-Dirac, Gaussian, Methfessel-Paxton, and Marzari-Vanderbilt);
- Separable, norm-conserving pseudo-potentials, ultrasoft;
- (Vanderbilt) pseudo-potentials, PAW (Projector Augmented Waves)
- Several exchange-correlation functionals: from LDA to generalized-gradient corrections (PW91, PBE, B88-P86, BLYP) to meta-GGA, exact exchange and hybrid functionals;
- Stress tensor
- Berry's phase polarization;
- Hubbard U (LDA+U);
- Spin-orbit coupling and noncollinear magnetism;
- Maximally-localized Wannier functions.
- Response properties (density-functional perturbation theory):
- Phonon frequencies and eigenvectors at any wavevector;
- Full phonon dispersions; inter-atomic force constants in real space;
- Translational and rotational acoustic sum rules;
- Effective charges and dielectric tensors;
- Electron-phonon interactions;
- Third-order anharmonic phonon lifetimes;
- Infrared and (non-resonant) Raman cross-sections;
- EPR and NMR chemical shifts;
- Time-dependent DFT (soon to be released);
- Ab-initio molecular dynamics:
- Car-Parrinello Molecular Dynamics;
- Microcanonical (Verlet) dynamics;
- Isothermal (canonical) dynamics - Nose-Hoover thermostats and chains;
- Isoenthalpic, variable cell dynamics (Parrinello-Rahman);
- Constrained dynamics;
- Born-Oppenheimer Molecular Dynamics;
- Microcanonical (velocity-Verlet) dynamics;
- Isothermal (canonical) dynamics;
- Isoenthalpic, variable cell dynamics (Parrinello-Rahman);
- Constrained dynamics;
- Ensemble-DFT dynamics (for metals/fractional occupations);
- Structural Optimization:
- Damped dynamics;
- Ionic conjugate-gradients minimization;
- Projected velocity Verlet;
- GDIIS with quasi-Newton BFGS preconditioning;
- Transition states and minimum energy paths:
- Born-Oppenheimer nudged elastic band;
- Born-Oppenheimer string dynamics;
- Platforms:
Runs on almost every conceivable current architecture from
massively parallel (altix, BG/L, BG/P, Cray XD and XT, IBM SP)
to vector (Cray X1, NEC SX) machines to clusters and
workstations (AMD, HP, IBM, Intel, SGI, SUN), including
in particulars single PCs running Linux, Windows, Mac OS-X, and
(gigabit, myrinet, infiniband...) clusters of 32-bit or
64-bit Intel or AMD processors.
Fully exploits math libraries such as MKL for Intel CPUs,
ACML for AMD CPUs, ESSL for IBM machines.