August 15 - 16, 2022, 9 am - 3 pm MDT (Online)

Register here. Agenda and login information will be sent to registered participants.

Website: https://beast-echem.org/workshops/2022

We are excited to announce the 1st Annual BEAST (Beyond-DFT Electrochemistry with Accelerated and Solvated Techniques) Workshop. The BEAST workshop will include hands-on user sessions on simulation methods best suited for studying electrocatalysis. These include grand-canonical DFT (GC-DFT) with the latest solvation methods implemented in the JDFTx computational package, beyond-DFT random phase approximation (RPA) calculations in the BerkeleyGW package, and a preview of our GC-DFT electrocatalysis database, BEAST DB. The target participants for the Workshop are graduate students, postdocs, and researchers who are interested in learning about or sharpening their skills on ab initio calculations of electrocatalytic systems, including the effect of solvation, self-consistent applied potential and beyond-DFT exchange-correlation effects.

The JDFTx package is a plane-wave density functional theory (DFT) code that calculates the electronic properties of optoelectronic and electrocatalytic systems, with a particular strength in describing solvated system under applied bias. JDFTx supports a range of exchange correlation functionals, dispersion corrections, several formats of norm-conserving and ultrasoft pseudopotentials that are pre-installed, and calculations of systems of any dimensionality from 0 to 3: molecules, wires, slabs / 2D materials and bulk. The BerkeleyGW Package calculates the electronic structure and total energies of electrocatalytic systems at the RPA level in this context. The Workshop will introduce the basic theory of solvation, GC-DFT and RPA, standard and new features of the JDFTx and BerkeleyGW packages, with detailed examples of using the JDFTx and BerkeleyGW packages.