1 code implementation • 6 Feb 2021 • Nir Goldman, Kyoung Eun Kweon, Babak Sadigh, Tae Wook Heo, Rebecca K. Lindsey, C. Huy Pham, Laurence E. Fried, Bálint Aradi, Kiel Holliday, Jason R. Jeffries, Brandon C. Wood
Our approach is easy to implement and can yield accurate DFTB models over a broad range of thermodynamic conditions, where physical and chemical properties can be difficult to interrogate directly and there is historically a significant reliance on theoretical approaches for interpretation and validation of experimental results.
Materials Science
no code implementations • 4 Feb 2021 • Filippo Balzaretti, Verena Gupta, Lucio Colombi Ciacchi, Bálint Aradi, Thomas Frauenheim, Susan Köppen
Far from being conclusively understood, the reactive interaction of water with rutile does still present a challenge to atomistic modelling techniques rooted on quantum mechanics.
Materials Science Chemical Physics
1 code implementation • 7 May 2020 • Mauricio Chagas da Silva, Michael Lorke, Bálint Aradi, Meisam Farzalipour Tabriz, Thomas Frauenheim, Angel Rubio, Dario Rocca, Peter Deák
Supercell models are often used to calculate the electronic structure of local perturbations from the ideal periodicity in the bulk or on the surface of a crystal or in wires.
Materials Science
