Quantum ESPRESSO GUI
Integrated graphical user interface for nanoscale quantum mechanical simulations
Overview
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.
Key Capabilities
Provide predictions for bulk, surface and interface properties
Support Ultrasoft (US), Norm-Conserving (NC) and Projector Augmented Wave (PAW) pseudopotentials
Perform structural optimization and ab initio molecular dynamics
Simulate transition states and minimum energy paths using Nudged Elastic Bands (NEB) method
Model linear response properties within Density Functional Perturbation theory (DFPT)
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
Semiconductor
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.
Tutorials
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.
Other Resources