Fast, Accurate and Large-Scale Ab-Initio Calculations for Materials Modeling

Explore a comprehensive lecture on advanced computational methods for large-scale density functional theory (DFT) calculations in materials modeling. Delve into the development of fast and accurate techniques using adaptive finite-element discretization, forming the basis of the open-source DFT-FE code. Examine the computational efficiency, scalability, and performance of DFT-FE compared to widely used plane-wave DFT codes. Investigate recent studies on the energetics of dislocations in magnesium, their interaction with solute atoms, and implications for c-axis ductility. Learn about spatial adaptivity, non-orthogonal basis, spectral finite elements, and mixed precision errors in DFT calculations. Gain insights into the broad framework of DFT-FE, including PDA constraint optimization and metrics of errors, to enhance understanding of large-scale ab-initio calculations for materials modeling.

Introduction
Short Injury Equation
Electron Density
Citation Map
DFT Codes
Why Largescale Calculations
Finite Element Basis
Higher Order Finite Elements
Spatial Adaptivity
Nonorthogonal Basis
Spectral Finite Elements
Shabisha Filtering
Performance
Orthogonalization
Orthogonalization benchmark
Mixed precision errors
DFT Fe vs Quantum Espresso
DFT Fe Code
Broad Framework
PDA constraint optimization
Metrics of Errors