Kaleido Scope

On Improving Density Functional Theory Predictions for Rare-Earth Materials

INTRODUCTION: Density functional theory (DFT) is a widely used method for calculating the electronic properties of materials. The method is based on the idea of approximating the many-electron wave ...
Nature

Spectroscopic, quantum chemical, and topological calculations of the phenylephrine molecule using density functional theory

In this work, Density Functional Theory (DFT) on Gaussian 09 W software was utilized to investigate the phenylephrine (PE) molecule (C9H13NO2). Firstly, the optimized structure of the PE molecule was ...
Nature

Algorithmic differentiation for plane-wave DFT: materials design, error control and learning model parameters

We present a differentiation framework for plane-wave density-functional theory (DFT) that combines the strengths of forward-mode algorithmic differentiation (AD) and density-functional perturbation ...