QUANTUM ESPRESSO

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QUANTUM ESPRESSO
Lausanne
Paris
MIT, Boston
SISSA-Democritos,Trieste
Minneapolis
CINECA and University of Modena
Princeton
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QUANTUM ESPRESSO

• is an integrated suite of computer codes for
  electronic-structure calculations
• is based on density-functional theory, plane
  waves, and pseudo-potentials
• stands for opEn Source Package for Research in
  Electronic Structure, Simulation, and
  Optimization
• is freely available to researchers around the
  world under the terms of the GNU General Public
  License
• is evolving towards a distribution of
  independent and inter-operable codes
• Researchers active in the field of
  electronic-structure calculations are encouraged
  to participate in the project by contributing
  their own codes or by implementing their own
  ideas into existing codes.
• See the website
• www.quantum-espresso.org

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WHAT CAN QE DO?

• Structural optimization, molecular dynamics,
  linear response and vibrational dynamics
• Finite as well as infinite systems
• Insulators and metals (different schemes of BZ
  integration)
• Any crystal structure or super-cell
• Norm-conserving as well as ultra-soft
  pseudo-potentials
• Many different energy functionals
• Magnetic systems including non-collinear
  magnetism
• Finite electric fields
• NEB, string dynamics and Meta-dynamics
  (Laio-Parrinello)