Quantum ESPRESSO Interface

Integrated graphical user interface for nanoscale quantum mechanical simulations

Quantum ESPRESSO GUI

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 automating complex workflows for structure generation, calculations, and analysis. The QE Interface  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

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

Documentation & Tutorials

Get answers to common questions and learn best practices for using Schrödinger’s software.

Bundle Tutorial

Ab initio Molecular Dynamics Simulations of Li-ion Diffusion in Solid State Electrolytes

Learn to perform an ab initio molecular dynamics simulation and calculate the Li-ion diffusion in a solid state electrolyte.

Bundle Tutorial

Phase Diagrams

Plot phase diagrams for a two- and three-component system.

Bundle Tutorial

Defect Energy Calculation

Learn to generate the defect energy correction for MgO.

Materials Science Tutorial

Atomic Layer Deposition

Tutorial to show how to use adsorption tools to model atomic layer deposition (ALD) processes.

Materials Science Tutorial

Microkinetic Modeling

Learn to generate a microkinetic model to study the activity of a heterogeneous catalyst for COO (carbon monoxide oxidation).

Materials Science Tutorial

Electronic Structure Calculations of Bulk Crystals Using Quantum ESPRESSO

Learn the basics of the Quantum ESPRESSO interface for periodic density functional theory (DFT) calculations of bulk solids, including convergence testing, geometry optimization, band structures, the density of states (DOS), and the projected density of states (PDOS).

Materials Science Tutorial

Modeling Surfaces

Learn to model adsorption of small molecules on a surface via a multi-step workflow.

Materials Science Tutorial

Activation Energies for Reactivity in Solids and on Surfaces

Learn to model the transition state of a reaction of a small molecule on a surface via the nudged elastic band method.

Materials Science Tutorial

Calculating Voltage Curves of Spinel Intercalation Compounds

Learn to generate intercalation voltage curves.

Related Products

Learn more about the related computational technologies available to progress your research projects.

Jaguar

Quantum mechanics solution for rapid and accurate prediction of molecular structures and properties

MS Maestro

Complete modeling environment for your materials discovery

DeepAutoQSAR

Automated, scalable solution for the training and application of predictive machine learning models

AutoTS

Automatic workflow for locating transition states for elementary reactions

MS Reactivity

Automatic workflow for accurate prediction of reactivity and catalysis

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.