Accelerating materials research with Duke Compute Cluster’s (DCC) NVIDIA Tesla P100 GPUs
Leveraging DCC’s NVIDIA Tesla P100 GPUs, in this post I demonstrate how GPU acceleration within FHI‑aims and ELPA can speed up all-electron DFT calculations ...
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2025
Error estimation in band structures
Accurate error estimation is highly beneficial for quantifying differences in band structures of materials. This post explores utilizing the root-mean-square...
Introducing Duke Dialogues: A new podcast illuminating the Duke graduate and postdoc experience
Announcing the upcoming release of our podcast where we talk about our experiences as grad students and postdocs at Duke University and provide information o...
Advanced resource monitoring on HPC clusters
Efficient resource monitoring is key to maximizing HPC performance. In this post, I explore techniques for advanced resource monitoring on HPC clusters and p...
2024
Carved a Pumpkin? Seed the Possibilities!
This is a quick and simple recipe to roast pumpkin seeds.
Embedding a video gallery in Jekyll websites
A simple tutorial on embedding a video gallery in a Minimal Mistakes themed Jekyll website.
Atomate2 workflows for FHI-aims
This brief tutorial provides an introduction to using Atomate2 to set up DFT workflows with the FHI-aims code.
Cron-the Unix assistant you didn’t know you had
A short tutorial on automating recurring tasks on Unix systems with Cron.
Hi again and Resolve Mathjax Latex rendering issues on Jekyll Markdown website
This post serves as a short catch-up and a quick fix to a Latex rendering issue I recently noticed on my web posts.
2021
Calculating the diffusion energy barrier of a single oxygen vacancy
A tutorial on calculating diffusion energy barriers.
2020
Stay home and plot Density of States
A tutorial on plotting Density of States for electronic structure calculations.
Glazer notation for Octahedral Tilting in Perovskites
Classification of Perovskites of different symmetries based on their atomic positioning.
An introduction to creating professional looking documents with Markdown
Creating visually appealing documents with Markdown, Pandoc and Pdflatex.