Quantum Espresso Insights

What is Quantum Espresso?

Quantum ESPRESSO is an integrated suite of open-source computer codes for electronic-structure calculations and materials modeling at the nanoscale. It's based on density-functional theory (DFT), plane waves, and pseudopotentials (or projector augmented-wave functions). It is widely used for simulating the behavior of materials at the atomic level, predicting their properties, and designing new materials. Common uses include calculating ground-state energies, forces, and stress tensors, as well as simulating molecular dynamics and electronic transport.

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What other technologies are related to Quantum Espresso?

Quantum Espresso Competitor Technologies

VASP

VASP is a commercial software package for performing ab initio quantum mechanical molecular dynamics simulations using pseudopotentials or the projector augmented wave method and density functional theory, similar to Quantum Espresso, making it a competitor in the materials simulation field.

mentioned alongside Quantum Espresso in 29% (195) of relevant job posts

Quantum Espresso Complementary Technologies

LAMMPS

LAMMPS is a classical molecular dynamics code. While Quantum Espresso focuses on electronic structure calculations, LAMMPS simulates the dynamics of atoms. These can be used together, where Quantum Espresso provides parameters for LAMMPS, making them complementary.

mentioned alongside Quantum Espresso in 15% (91) of relevant job posts

Python

Python is a versatile programming language often used for pre- and post-processing of Quantum Espresso calculations. Many tools exist to automate workflows, analyze data, and visualize results from Quantum Espresso, making Python a complementary technology.

mentioned alongside Quantum Espresso in 0% (196) of relevant job posts