Workshop on the SCAN density functional: Fundamentals, practices, and extensions

Temple University, Philadelphia

May 14^th, 2019

Density functional theory (DFT) is one of the most widely-used electronic structure theories in chemistry, condensed matter physics, and materials science. This workshop will focus on a recent breakthrough in DFT, the strongly-constrained and appropriately-normed (SCAN) meta-generalized gradient approximation (meta-GGA). SCAN predicts accurate geometries and energies of diversely-bonded molecules and materials (including covalent, metallic, ionic, hydrogen, and van der Waals bonds), significantly improving over its predecessors, at comparable efficiency, the GGAs that dominate materials computation. Remarkably, SCAN often matches or improves upon the accuracy of a computationally expensive hybrid functional, at almost-GGA cost. SCAN has also demonstrated outstanding performance on complex materials, including water as well as oxides and cuprates traditionally regarded as strongly-correlated systems out of reach of DFT. This one-day workshop will invite world-leading experts to talk about the fundamentals of DFT, basic ideas behind the construction of SCAN and its potential impacts, as well as its possible extensions. SCAN’s applications to obtain geometric, energetic, electronic, magnetic, vibrational, and dynamic properties of materials will also be discussed. The invited speakers include John Perdew, Weitao Yang, Arun Bansil, Krzysztof Szalewicz, Xifan Wu, Qimin Yan, Adrienn Ruzsinszky, Chandra Shahi, Santosh Adhikari, Niraj Nepal, James Furness, Ruiqi Zhang, Jinliang Ning, Haowei Peng, Richard Remsing, Mark Dellostritto, and Jianwei Sun.

The workshop is supported by and will take place at the Center for the Complex Materials from First Principles (CCM) at Temple University on May 14th, 2019. There will be no registration fee. Lunch and dinner will be provided. The participants however have to cover the travel and lodging themselves. We request that you please register bySunday, April 28^th2019 by emailing the organizer (Jianwei Sun: [email protected], and cc Rick Remsing: [email protected]) if you are interested in attending the workshop (please also specify whether you will give a poster or not).