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Quantum_ESPRESSO


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OS: Linux, Windows, Mac, ...

License: Freeare, GPL

Methods: DFT



Quantum ESPRESSO is an integrated suite of computer codes for electronic-structure calculations and materials modeling at the nanoscale. It is based on density-functional theory, plane waves, and pseudopotentials (both norm-conserving and ultrasoft).

Features:

Ground-state calculations:

Self-consistent total energies, forces, stresses;
Electronic minimization with 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 and 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;
Hubbard U (LDA+U);
Berry's phase polarization;
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;


Ab-initio molecular dynamics:

Car-Parrinello Molecular Dynamics;
o Microcanonical (Verlet) dynamics;
o Isothermal (canonical) dynamics - Nose-Hoover thermostats and chains;
o Isoenthalpic, variable cell dynamics (Parrinello-Rahman);
o Constrained dynamics;
Born-Oppenheimer Molecular Dynamics;
o Microcanonical (Verlet) dynamics;
o Isothermal (canonical) dynamics - Anderson, Berendsen thermostats;
o Isoenthalpic, variable cell dynamics (Parrinello-Rahman);
o Constrained dynamics;
o Ensemble-DFT dynamics (for metals/fractional occupations);


Structural Optimization:

GDIIS with quasi-Newton BFGS preconditioning;
Damped dynamics;
Ionic conjugate-gradients minimization;
Projected velocity Verlet;
Transition states and minimum energy paths:
o Born-Oppenheimer nudged elastic band;
o Born-Oppenheimer string dynamics;

http://www.quantum-espresso.org/



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