Making Electronic Structure Theory work Outline
Phanish Suryanarayana's Research Group - Georgia Tech
Periodic Pulay method for robust and efficient convergence acceleration of self-consistent field iterations
The self-consistent-field cycle — Siesta Documentation
![PDF] On the Nature of Self-Consistency in Density Functional Theory | Semantic Scholar](https://d3i71xaburhd42.cloudfront.net/0f34ecbefd1ce69833dfd963306306b3658c451a/70-Figure4.10-1.png "PDF] On the Nature of Self-Consistency in Density Functional Theory | Semantic Scholar")
PDF] On the Nature of Self-Consistency in Density Functional Theory | Semantic Scholar
Restarted Pulay mixing for efficient and robust acceleration of fixed-point iterations - ScienceDirect
dCSE Project on Adding Spin Polarisation and van der Waals Energy Correction to Conquest
Robust acceleration of self consistent field calculations for density functional theory: The Journal of Chemical Physics: Vol 134, No 13
Restarted Pulay mixing for efficient and robust acceleration of fixed-point iterations - ScienceDirect
Periodic Pulay method for robust and efficient convergence acceleration of self-consistent field iterations – arXiv Vanity
Restarted Pulay mixing for efficient and robust acceleration of fixed-point iterations - ScienceDirect
![PDF] Imaginary-time time-dependent density functional theory and its application for robust convergence of electronic states. | Semantic Scholar](https://d3i71xaburhd42.cloudfront.net/5c2aa6f42100fa66a43f1296cd686c6daab45dc9/17-Figure3-1.png "PDF] Imaginary-time time-dependent density functional theory and its application for robust convergence of electronic states. | Semantic Scholar")
PDF] Imaginary-time time-dependent density functional theory and its application for robust convergence of electronic states. | Semantic Scholar
Test Results
Test Results
Restarted Pulay mixing for efficient and robust acceleration of fixed-point iterations - ScienceDirect
Robust acceleration of self consistent field calculations for density functional theory: The Journal of Chemical Physics: Vol 134, No 13
Robust acceleration of self consistent field calculations for density functional theory: The Journal of Chemical Physics: Vol 134, No 13
Periodic Pulay method for robust and efficient convergence acceleration of self-consistent field iterations - ScienceDirect
Density Mixing — GPAW
Periodic Pulay method for robust and efficient convergence acceleration of self-consistent field iterations - ScienceDirect
Self-Consistency in Density Functional Theory
Microscopic (Dis)order and Dynamics of Cations in Mixed FA/MA Lead Halide Perovskites | The Journal of Physical Chemistry C
Making Electronic Structure Theory work Outline
General
