Quantum Espresso

Quantum Espresso

Quantum ESPRESSO is an integrated suite of Open-Source computer codes for electronic-structure calculations and materials modeling at the nanoscale. It is based on density-functional theory, plane waves, and pseudopotentials. Quantum ESPRESSO has evolved into a distribution of independent and inter-operable codes in the spirit of an open-source project. The QuantumESPRESSO distribution consists of a “historical” core set of packages and a set of plug-ins that perform more advanced tasks. Researchers active in the field of electronic-structure calculations are encouraged to participate in the project by contributing their own codes or by implementing their own ideas into existing codes. Quantum ESPRESSO is an initiative of the DEMOCRITOS National Simulation Center(Trieste) and SISSA (Trieste), in collaboration with CINECA National Supercomputing Center, the Ecole Polytechnique Fédérale de Lausanne, Université Pierre et Marie Curie, Princeton University, and Oxford University. Courses on modern electronic-structure theory with hands-on tutorials on the Quantum ESPRESSO codes are offered on a regular basis in collaboration with the Abdus Salam International Centre for Theoretical Physics in Trieste.

 

 

Category

Integrated suite

 

Scientific areas

Algorithms and Methods

Material Sciences

 

Main features

electronic-structure calculations

materials modeling at the nanoscale

 

License

Open Software License 3.0 (OSL-3.0)

 

Supported Operating Systems

Linux

AIX

Windows

Mac OS X

 

Supported CPU Architectures

AMD64

Intel 64

Intel 8051

Itanium (IA-64)

Power Architecture (PowerPC)

x86

x86-64

 

Programming languages

C

Fortran

 

Build tools

 

Test tools