AI method accelerates liquid simulations by learning fundamental physical relationships

Researchers at the University of Bayreuth have developed a method using artificial intelligence that can significantly speed up the calculation of liquid properties. The AI approach predicts the ...
IEEE

Building Accurate Exchange-Correlation Functional for Density Functional Theory Through Data Analytics and Optimization

Abstract: Density functional theory (DFT) forms the foundation for computing the electronic structure of many-electron systems through the Kohn-Sham (KS) equations, with electron density $\mathbf ...
GitHub

This is a simple example of how to deploy an Azure Function using ZipDeploy. This is a very simple way to deploy an Azure Function without having to use a full CI/CD pipeline.

To learn more about how the template was done refer to the blog post on How to Deploy a .NET isolated Azure Function using Zip Deploy in One-Click on frankysnotes.com. There is also a video on YouTube ...
IEEE

Efficient Quantum-Mechanics-Based Molecular Dynamics Through Machine Learning-Driven Density Functional Theory Hamiltonian

Abstract: Ab-initio molecular dynamics (AIMD) is widely adopted for its high accuracy in semiconductor device and materials modeling, as it captures atomistic defect dynamics, interface phenomena, and ...