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Convergence of total energy (in Ha) for 5L-(2 × 2)Au(111)-V using... | Download Scientific Diagram
Test Results
Robust acceleration of self consistent field calculations for density functional theory: The Journal of Chemical Physics: Vol 134, No 13
Comparing two iteration algorithms of Broyden electron density mixing through an atomic electronic structure computation
Robust mixing in self-consistent linearized augmented planewave calculations - IOPscience
Phanish Suryanarayana's Research Group - Georgia Tech
Pulay forces from localized orbitals optimized in situ using a psinc basis set: The Journal of Chemical Physics: Vol 136, No 23
PDF) Pulay forces from localized orbitals optimized in situ using a psinc basis set
Pulay forces from localized orbitals optimized in situ using a psinc basis set: The Journal of Chemical Physics: Vol 136, No 23
Day 06: Dr Alana Pulay spoke to the... - Mixed Reality Lab | Facebook
Restarted Pulay mixing for efficient and robust acceleration of fixed-point iterations - ScienceDirect
General
Periodic Pulay method for robust and efficient convergence acceleration of self-consistent field iterations - ScienceDirect
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Robust mixing in self-consistent linearized augmented planewave calculations - IOPscience
As the initial KS DFT densities are deformed away from the true ground... | Download Scientific Diagram
PDF) Pulay forces from localized orbitals optimized in situ using a psinc basis set
SUMMER SCHOOL ON COMPUTATIONAL MATERIALS SCIENCE University of
The University of Cambridge On the Nature of Self-Consistency in Density Functional Theory | Semantic Scholar
First-principles calculations of hybrid inorganic–organic interfaces: from state-of-the-art to best practice - Physical Chemistry Chemical Physics (RSC Publishing) DOI:10.1039/D0CP06605B
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