Phanish Suryanarayana's Research Group - Georgia Tech
PDF) Pulay forces from localized orbitals optimized in situ using a psinc basis set
The genesis and early developments of Aitken's process, Shanks' transformation, the ε–algorithm, and related fixed point methods | Request PDF
Robust mixing in self-consistent linearized augmented planewave calculations - IOPscience
SUMMER SCHOOL ON COMPUTATIONAL MATERIALS SCIENCE University of
Convergence of total energy (in Ha) for 5L-(2 × 2)Au(111)-V using... | Download Scientific Diagram
Test Results
Pulay forces from localized orbitals optimized in situ using a psinc basis set: The Journal of Chemical Physics: Vol 136, No 23
Test Results
![PDF] Robust mixing in self-consistent linearized augmented planewave calculations | Semantic Scholar](https://d3i71xaburhd42.cloudfront.net/d66afceb416a3aebd16595964ad1a31104fd77fd/12-Figure5-1.png "PDF] Robust mixing in self-consistent linearized augmented planewave calculations | Semantic Scholar")
PDF] Robust mixing in self-consistent linearized augmented planewave calculations | Semantic Scholar
DIIS - Wikipedia
General
DIIS - "Direct Inversion in the Iterative Subspace (Pulay mixing)" by AcronymsAndSlang.com
General
Pulay forces from localized orbitals optimized in situ using a psinc basis set: The Journal of Chemical Physics: Vol 136, No 23
Restarted Pulay mixing for efficient and robust acceleration of fixed-point iterations - ScienceDirect
The University of Cambridge On the Nature of Self-Consistency in Density Functional Theory | Semantic Scholar
Test Results
Improvement of initial guess via grid‐cutting for efficient grid‐based density functional calculations - Lim - 2016 - International Journal of Quantum Chemistry - Wiley Online Library
The University of Cambridge On the Nature of Self-Consistency in Density Functional Theory | Semantic Scholar
Density Mixing — GPAW
Comparing two iteration algorithms of Broyden electron density mixing through an atomic electronic structure computation
As the initial KS DFT densities are deformed away from the true ground... | Download Scientific Diagram
Restarted Pulay mixing for efficient and robust acceleration of fixed-point iterations - ScienceDirect
PDF) Pulay forces from localized orbitals optimized in situ using a psinc basis set
