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Density functional theory calculations use a significant fraction of current supercomputing time. The resources required scale with the problem size, internal workings of the code and the number of iterations to convergence, the latter being controlled by what is called mixing. This note describes a new approach to handling trust-regions within these and other fixed-point problems. Rather than adjusting the trust-region based upon improvement, the prior steps are used to estimate what the parameters and trust-regions should be, effectively estimating the optimal Polyak step from the prior history. Detailed results are shown for eight structures using both the Good and Bad Multisecan
The Breit correction, the finite-light-speed correction for the Coulomb interaction of the electron-electron interaction in $ O left( 1/ c^2 right) $, is introduced to density functional theory (DFT) based on the non-relativistic reduction with the l
Imaginary-time time-dependent Density functional theory (it-TDDFT) has been proposed as an alternative method for obtaining the ground state within density functional theory (DFT) which avoids some of the difficulties with convergence encountered by
Real-time time-dependent density functional theory (rt-TDDFT) with hybrid exchange-correlation functional has wide-ranging applications in chemistry and material science simulations. However, it can be thousands of times more expensive than a convent
Reliable and robust convergence to the electronic ground state within density functional theory (DFT) Kohn-Sham (KS) calculations remains a thorny issue in many systems of interest. In such cases, charge sloshing can delay or completely hinder the co
We extend density functional perturbation theory for lattice dynamics with fully relativistic ultrasoft pseudopotentials to magnetic materials. Our approach is based on the application of the time-reversal operator to the Sternheimer linear system an