note

電子状態計算計算の方法 ～ChatGPT試用～

実用的な材料を対象とする電子状態計算の方法は、Self-Consistent Fieldに始まり、1985年のCar-Parrinello法の発表を契機として波動関数に基づく最適化に傾いたが、近年では先祖返りの様相も見られる。そこでChatGPTに諮ったのが今回の結果。局在基底を前提とする ...
C&EN

Opening the Density Functional Theory Black Box: A Collection of Pedagogic Jupyter Notebooks

Density functional theory (DFT) is indubitably the most popular and among the most successful approaches for approximately solving the many-electron Schrödinger equation. The level of understanding on ...
GitHub

Why is dft_functional mandatory when vdw_method is enabled

After troubleshooting, I discovered that enabling vdw_method requires explicitly declaring dft_functional. While I believe this mandatory requirement is unnecessary ...
GitHub

KaranveerSinghCoder/Data-Analysis-Using-FFT-DFT-and-DTW

Overview - This repository provides generalized code for analyzing time series data using various techniques, including Fast Fourier Transform (FFT), Discrete Fourier Transform (DFT), and Dynamic Time ...
BikeBiz

DfT unveils road safety advice that swerves away from the Highway Code

Stephen Hammond, the new road safety minister, has this morning unveiled the Department for Transport’s £80,000 ‘Think Cyclist’ campaign. However, a tips section for drivers on how best to overtake ...