Density functional theory calculations of large systems: Interplay between fragments, observables, and computational complexity
Author:
Affiliation:
1. RIKEN Center for Computational Science Kobe Japan
2. Université Grenoble Alpes, INAC‐MEM, L_Sim Grenoble France
3. Department of Materials Imperial College London London UK
Funder
Engineering and Physical Sciences Research Council
Thomas Young Centre
Publisher
Wiley
Subject
Materials Chemistry,Computational Mathematics,Physical and Theoretical Chemistry,Computer Science Applications,Biochemistry
Link
https://onlinelibrary.wiley.com/doi/pdf/10.1002/wcms.1574
Reference191 articles.
1. Inhomogeneous Electron Gas
2. Self-Consistent Equations Including Exchange and Correlation Effects
3. \mathcal{O}(N) methods in electronic structure calculations
4. Challenges in large scale quantum mechanical calculations
5. Density Functional and Density Matrix Method Scaling Linearly with the Number of Atoms
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