Nedrustning Overbevisende Sandet pulay mixing Kommunist Resultat myndighed

Predictive Mixing for Density Functional Theory (and Other Fixed-Point Problems) | Journal of Chemical Theory and Computation

Periodic Pulay method for robust and efficient convergence acceleration of self-consistent field iterations

Periodic Pulay method for robust and efficient convergence acceleration of self-consistent field iterations – arXiv Vanity

Periodic Pulay method for robust and efficient convergence acceleration of self-consistent field iterations - ScienceDirect

Making Electronic Structure Theory work Outline

General

DIIS - Wikipedia

Robust acceleration of self consistent field calculations for density functional theory: The Journal of Chemical Physics: Vol 134, No 13

DFT in practice

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

Robust acceleration of self consistent field calculations for density functional theory: The Journal of Chemical Physics: Vol 134, No 13

Oxide Ion Mobility in V- and P-doped Bi2O3-Based Solid Electrolytes: Combining Quasielastic Neutron Scattering with Ab Initio Molecular Dynamics | Chemistry of Materials

DIIS - Wikipedia

PDF] Robust mixing for ab initio quantum mechanical calculations | Semantic Scholar

Mechanistic Study of 1,2-Dichloroethane Hydrodechlorination on Cu-Rich Pt–Cu Alloys: Combining Reaction Kinetics Experiments with DFT Calculations and Microkinetic Modeling | ACS Sustainable Chemistry & Engineering

Robust acceleration of self consistent field calculations for density functional theory: The Journal of Chemical Physics: Vol 134, No 13

PDF) Predictive Mixing for Density Functional Theory (and other Fixed-Point Problems)

Microscopic (Dis)order and Dynamics of Cations in Mixed FA/MA Lead Halide Perovskites | The Journal of Physical Chemistry C

Self-Consistency in Density Functional Theory

PDF] Imaginary-time time-dependent density functional theory and its application for robust convergence of electronic states. | Semantic Scholar

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

Making Electronic Structure Theory work Outline

Test Results

dCSE Project on Adding Spin Polarisation and van der Waals Energy Correction to Conquest

PDF) Predictive Mixing for Density Functional Theory (and other Fixed-Point Problems)

gpaw/mixer.py at master · qsnake/gpaw · GitHub