Quantum ESPRESSO
An integrated suite of open-source computer codes for electronic-structure calculations and materials modeling at the nanoscale.
Updated 14d ago
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Electronic structure calculation
Materials modeling
Phonon calculation
Vienna Ab initio Simulation Package
4.7
Free VASP is a highly regarded tool for materials simulations, known for its accuracy and versatility, but requires significant expertise to use effectively.
Atomic scale materials modelling from first principles.
Free pricingUpdated 2026-03-17
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Materials SimulationElectronic Structure Calculation
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About Vienna Ab initio Simulation Package
VASP (Vienna Ab initio Simulation Package) is a software package for performing ab initio quantum mechanical molecular dynamics simulations using either Vanderbilt pseudopotentials, or the projector augmented wave method, and a plane wave basis set. VASP calculates an approximate solution to the many-body Schrödinger equation, either within density functional theory (DFT), using a local or semi-local density approximation, or within the Hartree-Fock (HF) approximation. Post-DFT corrections such as many-body perturbation theory or hybrid functionals are available. It's widely used in academia and industry for simulating materials properties, predicting new materials, and understanding chemical reactions at the atomic level. VASP requires a license and offers workshops for users to enhance their skills.
Core Capabilities
VASP (Vienna Ab initio Simulation Package) is a software package for performing ab initio quantum mechanical molecular dynamics simulations using either Vanderbilt pseudopotentials, or the projector augmented wave method, and a plane wave basis set.