Posted on July 11, 2017
Researchers at Synopsys QuantumATK group in collaboration with Aalto University and University of Iceland have developed a new method for the first-principle simulation of surfaces using QuantumATK.
The successes of atomistic modeling techniques in describing the chemical and physical properties of surfaces are hampered by the fact that the finite-size slab model, which is currently the workhorse of computational surface science, does not provide a realistic representation of a physically semi-infinite surface. In order to overcome this fundamental limitation, researchers at Synopsys QuantumATK Group in collaboration with Aalto University and University of Iceland have developed a state-of-the-art method based on DFT and on the non-equilibrium Green’s function (NEGF) method for the simulation of truly semi-infinite surfaces, which has been implemented in QuantumATK 2017.
