Quantum ESPRESSO is an integrated suite of open-source computer codes for quantum simulations of materials using state-of-the-art electronic-structure techniques, based on density-functional theory, density-functional perturbation theory, and many-body perturbation theory, within the plane-wave pseudopotential and projector-augmented-wave approaches. A recent JPCM paper… Read More ›
Density Functional Theory
Zacharias Fthenakis and Nektarios Lathiotakis propose a fast and accurate description of the mechanical response of any 2D structure under any strain conditions.
Can phonons be controlled by engineering disorder?
Emeritus Professor Risto Niemen of Aalto University, a computational and theoretical condensed-matter physicist, talks about his work, the great outdoors and how computational models are driving materials discovery.
Does ordering of vacancies and their type play any role on stability of MoN and TaN?