94 research outputs found
A local Bayesian optimizer for atomic structures
A local optimization method based on Bayesian Gaussian Processes is developed
and applied to atomic structures. The method is applied to a variety of systems
including molecules, clusters, bulk materials, and molecules at surfaces. The
approach is seen to compare favorably to standard optimization algorithms like
conjugate gradient or BFGS in all cases. The method relies on prediction of
surrogate potential energy surfaces, which are fast to optimize, and which are
gradually improved as the calculation proceeds. The method includes a few
hyperparameters, the optimization of which may lead to further improvements of
the computational speed.Comment: 10 pages, 5 figure
Localized atomic basis set in the projector augmented wave method
We present an implementation of localized atomic orbital basis sets in the
projector augmented wave (PAW) formalism within the density functional theory
(DFT). The implementation in the real-space GPAW code provides a complementary
basis set to the accurate but computationally more demanding grid
representation. The possibility to switch seamlessly between the two
representations implies that simulations employing the local basis can be fine
tuned at the end of the calculation by switching to the grid, thereby combining
the strength of the two representations for optimal performance. The
implementation is tested by calculating atomization energies and equilibrium
bulk properties of a variety of molecules and solids, comparing to the grid
results. Finally, it is demonstrated how a grid-quality structure optimization
can be performed with significantly reduced computational effort by switching
between the grid and basis representations.Comment: 10 pages, 5 figures.
http://prb.aps.org.globalproxy.cvt.dk/abstract/PRB/v80/i19/e19511
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