Quantum ESPRESSO is a suite for first-principles electronic-structure calculations and materials modeling, distributed for free and as free software under the GNU General Public License. It is based on density-functional theory, plane wave basis sets, and pseudopotentials (both norm-conserving and ultrasoft). … See more
List of domain same IP 51.77.118.191
The latest version QE-7.1 was released on 16 June 2022. Quantum ESPRESSO is an open initiative of the CNR-IOM DEMOCRITOS National Simulation Center in Trieste (Italy) and its partners, in collaboration with different centers worldwide such as MIT, Princeton University, the University of Minnesota and the Ecole Polytechnique Fédérale de Lausanne.
Should I run Quantum ESPRESSO in full MPI mode?For all routines except pw.x, run Quantum ESPRESSO in full MPI mode as there is currently no efficient OpenMP implementation available. We have optimized the hybrid DFT calculations in Quantum ESPRESSO ( pw.x ). These changes are described in our Quantum ESPRESSO case study.
How do I switch between Quantum ESPRESSO and other modules?Within the Amsterdam Modeling Suite it is also easy to switch between Quantum ESPRESSO and any of our other modules, such as the atomic orbital-based periodic DFT code BAND. Plane-wave periodic codes such as Quantum ESPRESSO are usually fast for dense many-electron systems by virtue of the pseudopotential or projector-augmented wave approximation.
What is parallelization in Quantum ESPRESSO?Parallelization. The main components of the QUANTUM ESPRESSO distribution are designed to exploit the architecture of today’s supercomputers characterized by multiple levels and layers of inter-processor communication . The parallelization is achieved using both MPI and OpenMP parallelization, allowing the main codes of...
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Domain infomation | Domain Name: quantum-espresso.org
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