Quantum Espresso at NNIN
Quantum Espresso at NNIN
Overview:
Quantum Espresso is an plane wave density functional code for electronic structure calculations and materials modeling at the nanoscale. It can make use of both normconserving and ultrasoft pseudopotentials.
IWCE Phonon School
Tutorial Files Handout1 Handout2
Applications :

 Selfconsistent total energies, forces, stresses;
 Electronic minimization with iterative diagonalization techniques, dampeddynamics, conjugategradients;
 Separable normconserving and ultrasoft (Vanderbilt) pseudopotentials, PAW (Projector Augmented Waves)
 Hubbard U (LDA+U);
 Berry's phase polarization;
 Spinorbit coupling and noncollinear magnetism;
 Maximallylocalized Wannier functions.
 Response properties (densityfunctional perturbation theory):
 Phonon frequencies and eigenvectors at any wavevector;
 Full phonon dispersions; interatomic force constants in real space;
 Translational and rotational acoustic sum rules; Effective charges and dielectric tensors;
 Electronphonon interactions; Thirdorder anharmonic phonon lifetimes;
 Infrared and (nonresonant) Raman crosssections; EPR and NMR chemical shifts;
 Spectroscopic properties:
 K and L_{1}edge Xray Absorption Spectra (XAS)
 Abinitio molecular dynamics
 CarParrinello Molecular Dynamics;
 Microcanonical (Verlet) dynamics;
 Isothermal (canonical) dynamics  NoseHoover thermostats and chains;
 Isoenthalpic, variable cell dynamics (ParrinelloRahman);
 Constrained dynamics;
 BornOppenheimer Molecular Dynamics;
 Microcanonical (Verlet) dynamics;
 Isothermal (canonical) dynamics  Anderson, Berendsen thermostats;
 Isoenthalpic, variable cell dynamics (ParrinelloRahman);
 Constrained dynamics; EnsembleDFT dynamics (for metals/fractional occupations);
 CarParrinello Molecular Dynamics;
 Structural Optimization:
 GDIIS with quasiNewton BFGS preconditioning;
 Damped dynamics; Ionic conjugategradients minimization;
 Projected velocity Verlet;
 Transition states and minimum energy paths:
 BornOppenheimer nudged elastic band;
 BornOppenheimer string dynamics;
Developers:
Quantum Espresso has been developed primarily at the DEMOCRITOS National Simulation Center in Trieste, Italy. Other partner organizations that have contributed to code development include CINECA National Supercomputing Center (Bolgna, Italy), the Ecole Polytechnique Federale de Lausanne, MIT, and Princeton University.
Key developers include:
P. Giannozzi, S. Baroni, N. Bonini, M. Calandra, R. Car, C. Cavazzoni, D. Ceresoli, G. L. Chiarotti, M. Cococcioni, I. Dabo, A. Dal Corso, S. Fabris, G. Fratesi, S. de Gironcoli, R. Gebauer, U. Gerstmann, C. Gougoussis, A. Kokalj, M. Lazzeri, L. MartinSamos, N. Marzari, F. Mauri, R. Mazzarello, S. Paolini, A. Pasquarello, L. Paulatto, C. Sbraccia, S. Scandolo, G. Sclauzero, A. P. Seitsonen, A. Smogunov, P. Umari, R. M. Wentzcovitch
Getting Started:
 Quantum Espresso Main Page
 Quantum Espresso Manual
 2012 PASI Workshop "Computational Material Science for Energy Generation and Conversion". The workshop schedule contains Quantum Espresso tutorials on general use, magnetic systems, and calculating phonon properties.
 NSF/Democritos Summer School on Materials Modeling from FirstPrinciples: Theory and Practice, Santa Barbara, July 2009. Videos for all lectures available at http://media.quantumespresso.org
 Quantum Espresso Survival Guide from the Materials Computation Center 2006 Summer School on Computational Materials Science, with Lecture videos.
 Building Nanostructures Bit by Bit Lectures and Tutorials from the 2006 Cornell Nanoscale Facility Fall Modeling Workshop. This contains general information on plane wave approaches, classical and carparrinello molecular dynamics.
Relevant Research Articles and Webpages:

"QUANTUM ESPRESSO: a modular and open source software project for quantum simulations of materials", P. Giannozzi et al., Journal of Physics: Condensed Matter, 21, 395502 (2009).

"A pseudopotential plane waves program (pwscf) and some case studies", Lecture Notes in Chemistry, 67, ed C. Pisani (Berlin: Springer) (1996). [A very early description of the core code]
 Quantum Espresso Wiki
 Scientific Papers by year resulting from Quantum Espresso.
 Search the Quantum Espresso user forum for help with a problem.
Questions, Comments...
Please contact:
Derek Stewart, Ph.D.
stewart (at) cnf.cornell.edu
Cornell Nanoscale Facility