From 4718389b1a530a46c4f8575da359588c6a7bead0 Mon Sep 17 00:00:00 2001 From: Ravishankar Sundararaman Date: Tue, 28 May 2024 09:29:29 -0400 Subject: [PATCH] Added workshop page for 2024 --- workshops/2024/workshop.md | 29 +++++++++++++++++++++++++++++ workshops/workshops.md | 3 ++- 2 files changed, 31 insertions(+), 1 deletion(-) create mode 100644 workshops/2024/workshop.md diff --git a/workshops/2024/workshop.md b/workshops/2024/workshop.md new file mode 100644 index 0000000..84fdc2d --- /dev/null +++ b/workshops/2024/workshop.md @@ -0,0 +1,29 @@ +--- +layout: page +navtitle: Workshops +title: 3rd BEAST Workshop, 2024 +description: "Third annual BEAST workshop" +permalink: /workshops/2024/ +--- + +# 3rd BEAST Workshop, 2024 + +August 22 - 23, 2024, 9 am - 5 pm MDT in hybrid in-person/online mode at: + ++ Univeristy of Colorado, Boulder CO, USA, and ++ Online (on Zoom) + +[Register here](https://forms.gle/ydLz6Fu7Qpfb7ysW9) + +We are excited to announce the 3rd Annual BEAST (Beyond-DFT Electrochemistry with Accelerated and Solvated Techniques) Workshop. +This BEAST workshop will include hands-on user sessions on simulation methods best suited for studying electrocatalysis. +The methods will include grand-canonical DFT (GC-DFT) with the latest solvation methods implemented in the JDFTx and/or QimPy computational packages, beyond-DFT random phase approximation (RPA) calculations in the BerkeleyGW package, and our recently released GC-DFT electrocatalysis database, [BEAST DB](https://beastdb.nrel.gov). +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. +This third workshop will once again start from basics, but provide options for more advanced calculations, building on previous year's workshops. + +The [JDFTx package](https://jdftx.org) 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 [QimPy package](https://qimpy.org) is the next iteration of JDFTx, rewritten from scratch in Python with PyTorch to more easily take advantage of a diverse set of accelerators and to further ease development. +This workshop will cover exercises in both JDFTx and QimPy, leveraging JDFTx for mature features and introducing QimPy for its greater scalability and future ease of use. +The [BerkeleyGW Package](https://berkeleygw.org) 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. +Finally, we will also introduce development in the new QimPy code and solicit community involvement in it's continued development. diff --git a/workshops/workshops.md b/workshops/workshops.md index dc6fb0f..30cf3b5 100644 --- a/workshops/workshops.md +++ b/workshops/workshops.md @@ -8,8 +8,9 @@ permalink: /workshops/ # Annual BEAST workshops The BEAST team plans annual workshops to introduce computational electrochemistry using grand-canonical DFT, advanced solvation models and beyond-DFT methods. -These workshops will also highlight the latest techniques developed by the BEAST team, that are ready for use by the community through the JDFTx and BerkeleyGW open-source codes. +These workshops will also highlight the latest techniques developed by the BEAST team, that are ready for use by the community through the JDFTx and BerkeleyGW open-source code, as well as the data generated by the project through the [BEAST DB](https://beastdb.nrel.gov). See the workshop pages of each year for further details on the content. + [1st BEAST Workshop, 2022](/workshops/2022/) + [2nd BEAST Workshop, 2023](/workshops/2023/) ++ [3rd BEAST Workshop, 2023](/workshops/2024/)