September 2015
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[vc_text_separator title='' title_align='separator_align_left' border='no' border_color='' background_color='' text_color=''] I have just returned from attending the Ψk-2015 Conference and it was a blast. Every five years this conference brings together the global community that is active in the science of electronic structure and properties of condensed matter. The conference covers both the fundamental and theoretical aspects of electronic structure calculations, computational methods and tools. The application areas of electronic property calculations range from condensed matter and materials physics to nanoscience, the design and discovery of novel materials, their properties, and their performance in devices. The Ψk-2015 conference took place in San Sebastian, Spain, from September 6 to 10.  The conference program was structured around plenary sessions, symposia and topical sessions. There were around 30 symposia with 160 invited speakers and more than 1200 participants.   Following were my focus sessions: Hybrid Photovoltaic Materials Transport Properties Materials Design Modeling of Defect Levels GW and BSE Novel 2D Materials and Heterostructures Machine Learning Methods in Materials Modeling Spin-Orbit Coupling Effects in First-Principles Quantum Transport   My contribution was about our recent work “Mechanism of H2O induced conductance changes in AuCl4 functionalized CNTs”. The plenary sessions by Prof. Giulia Galli (U. Chicago), Prof. Georg Kresse (U. Vienna), and Prof. Steve Louie (UC Berkeley) were really motivating, interesting, and full...

[vc_text_separator title='' title_align='separator_align_left' border='no' border_color='' background_color='' text_color=''] I enjoyed Dr. Kristin Persson's talk on The Materials Project: Accelerated Materials Design in the Information Age at Psi-k 2015 Conference. As she said: "The Materials Project - part of the broader Materials Genome Initiative - is an effort to compute the properties of all known inorganic materials and beyond, and offer that data to the community together with online analysis and design algorithms. The current release contains data derived from density functional theory calculations for over 60,000 materials, each with searchable associated properties such as relaxed structure, electronic state, energy storage capability, aqueous and solid stability, and more."   I knew about the Materials Project back in 2012. During my Ph.D. study I had to spend several weeks to calculate and estimate the stable phase diagrams of complex oxides such as InGaZnO4 by writing my own code with MATLAB but thanks to the Materials Project nowadays one can do it in a very short time. This already shows why I am a big fan of the Materials Project. Dr. Kristin Persson and Prof. Gerbrand Ceder have put tremendous effort into this project. Also, I think the primary engines powering the Materials Project are made possible by Dr. Shyue Ping Ong (Pymatgen, Custodian) and Dr. Anubhav...