High-performance, open-source QM software for materials simulations

The Advantages of Quantum ESPRESSO


Quantum ESPRESSO, developed by Quantum ESPRESSO Foundation, is the leading high-performance, open-source quantum mechanical software package for nanoscale modeling of materials.1 Quantum ESPRESSO implements plane wave density-functional theory in conjunction with periodic boundary conditions and pseudopotentials. Schrödinger's Materials Science Suite provides a comprehensive graphical user interface to Quantum ESPRESSO for calculation set-up, job control and results analysis, making the simulation of crystalline materials and surfaces accessible to both experts and non-experts alike.2

Learn more about how Schrödinger and Quantum ESPRESSO Foundation are working together here.


What Quantum ESPRESSO Can Do

  • Ground state calculations utilizing local density approximation (LDA), Generalized Gradient Approximation (GGA), GGA+U, van der Waals (vdW-DF) and Hybrid Exchange-Correlation Functionals
  • Support of Ultrasoft (US), Norm-Conserving (NC) pseudopotentials and Projector Augmented Wave (PAW) method
  • Structural optimization and polymorphism studies
  • Transition states and minimum energy paths using Nudged Elastic Bands (NEB) method
  • Linear response properties within Density Functional Perturbation theory (DFPT)
  • Spectroscopic properties
  • Effective Screening Medium (ESM) for charged surfaces and interfaces
  • Ab initio Molecular Dynamics


Preview of the Quantum ESPRESSO interface in the Materials Science Suite

Periodic DFT method is the de facto industry and academic standard for modeling bulk, surface, and interface properties of materials. It enables predictive studies of many properties including:

Mechanical properties

  • Elastic moduli
  • Hardness
  • Stability

Dielectric properties

  • Permittivity
  • Optical adsorption and photoluminescence
  • Band gap engineering

Dynamic properties

  • Phonons
  • IR and Raman spectra
  • Thermodynamics
  • Ionic mobility

Phase diagrams and phase transformations

  • Temperature and pressure dependence
  • Composition dependence

Electric and thermal conductivity

  • Band structure and effective mass theory

Magnetic properties

  • Spin ordering
  • Magnetic susceptibility

Chemical properties

  • Stoichiometry
  • Catalytic activity
  • Selectivity
  • Stability
  • Poisoning
  • Electrochemistry

Citations and Acknowledgements

  1. P. Giannozzi et al., "QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials," J. Phys.: Condens. Matter, 2009, 21(39), 395502
  2. P. Giannozzi et al., "Advanced capabilities for materials modelling with Quantum ESPRESSO," J. Phys.: Condens. Matter, 2017, 29(46), 465901
  3. Schrödinger Release 2023-2: Quantum ESPRESSO GUI, Schrödinger, LLC, New York, NY, 2021.

"Effect of External Pressure and Quantum State on the Local Magnetization of Germanium Layers: Ab Initio Calculation"

Aleksei Vasilievich Goncharov, Chibisov Andrey Nikolaevich, Advanced Theory and Simulations, 2023, 6(3), 2200816
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