1st BEAST Workshop, 2022

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

Agenda

Please review Setup instructions before / at the start of the workshop.

Day 1: August 15, 2022

• 9:00 am MDT Welcome, introduction to BEAST
• 9:10 am MDT Introduction to Joint Density-Functional Theory (JDFT)
• 9:45 am MDT JDFT calculations in practice with JDFTx code
• 10:00 am MDT Practical JDFTx session I: water, bulk Pt
• 12:00 pm MDT Break for lunch
• 1:00 pm MDT Practical JDFTx session II: Pt surface, H adsorption on Pt
• 3:00 pm MDT Adjourn

Day 2: August 16, 2022

• 9:00 am MDT Introduction to JDFT+RPA: Theory and applications
• 9:30 am MDT JDFT+RPA calculations in practice with JDFTx+BGW
• 9:45 am MDT
  • Option 1: Continue Practical JDFTx sessions I and II
  • Option 2: Practical JDFTx+BGW session on H adsorption on Pt
• 12:00 pm MDT Break for lunch
• 1:00 pm MDT BEAST DB: vision, current status, and community involvement
• 1:30 pm MDT Practical JDFTx session III: High-throughput calculations
• 3:00 pm MDT Adjourn

Tutorial files

The code setup on NERSC for the tutorials and the inputs should remain accessible to any one with a NERSC account even after the end of the workshop. However, you may need to modify batch scripts to remove the reservation / change the account.

We have also bundled all the tutorial instructions and input files for download as Calculations-clean.tbz2 to your own computing resource. You will need to setup JDFTx, BerkeleyGW and GCNEB to work through these tutorials there, and modify the batch scripts / set up your own interactive sessions as appropriate. Additionally, to run the visualization notebooks, you will need to place this custom python package, ase_ext.tbz2, in your PYTHONPATH within an environment that includes the ase and scikit-image packages.

Original announcement

Register here. Meeting and login information has been sent to registered participants.

We are excited to announce the 1st Annual BEAST (Beyond-DFT Electrochemisty 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.