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1
Introduction
2
Short Injury Equation
3
Electron Density
4
Citation Map
5
DFT Codes
6
Why Largescale Calculations
7
Finite Element Basis
8
Higher Order Finite Elements
9
Spatial Adaptivity
10
Nonorthogonal Basis
11
Spectral Finite Elements
12
Shabisha Filtering
13
Performance
14
Orthogonalization
15
Orthogonalization benchmark
16
Mixed precision errors
17
DFT Fe vs Quantum Espresso
18
DFT Fe Code
19
Broad Framework
20
PDA constraint optimization
21
Metrics of Errors
Description:
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.

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

Institute for Pure & Applied Mathematics (IPAM)
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