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Integrated graphical user interface for nanoscale quantum mechanical simulations



Quantum ESPRESSO, developed by Quantum ESPRESSO Foundation (QEF), is the leading high-performance, open-source quantum mechanical software package for nanoscale modeling of materials. Quantum ESPRESSO implements plane wave density-functional theory in conjunction with periodic boundary conditions and pseudopotentials.

Schrödinger collaborates with QEF in methods development and develops the proprietary Quantum Espresso interface (QE GUI) automating complex workflows for structure generation, calculations and analysis. The QE GUI  provides a comprehensive graphical user interface for streamlined calculation set-up, job control and results analysis, enabling ab initio modeling of bulk materials, their surfaces and interfaces. The tool is embedded directly into MS Maestro to provide a simple user interface.

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Key Capabilities

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Provide predictions for bulk, surface and interface properties
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Support Ultrasoft (US), Norm-Conserving (NC) and Projector Augmented Wave (PAW) pseudopotentials
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Perform structural optimization and ab initio molecular dynamics
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Simulate transition states and minimum energy paths using Nudged Elastic Bands (NEB) method 
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Model linear response properties within Density Functional Perturbation theory (DFPT)
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Predict spectroscopic properties

Case Studies

Discover how Schrödinger technology is being used to solve real-world research challenges.

How machine learning enables accurate prediction of precursor volatility

Innovation in atomic-level processing with atomistic simulation and machine learning

Broad applications across materials science research areas

Get more from your ideas by harnessing the power of large-scale chemical exploration and accurate in silico molecular prediction.

Organic Electronics
Energy Capture & Storage
Catalysis & Reactivity
Metals, Alloys & Ceramics
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Training & Resources

Online certification courses

Level up your skill set with hands-on, online molecular modeling courses. These self-paced courses cover a range of scientific topics and include access to Schrödinger software and support.


Learn how to deploy the technology and best practices of Schrödinger software for your project success. Find training resources, tutorials, quick start guides, videos, and more.