55 citations · 55 across the 4 of their papers we have counts for
3 papers · 1 filter
Uncertainty-aware electronic density-functional distributions
Teitur Hansen, Jens Jørgen Mortensen, Thomas Bligaard +1
We introduce a method for the estimation of uncertainties in density-functional-theory (DFT) calculations for atomistic systems. The method is based on the construction of an uncer…
Bayesian optimization of atomic structures with prior probabilities from universal interatomic potentials
Peder Lyngby, Casper Larsen, Karsten Wedel Jacobsen
The optimization of atomic structures plays a pivotal role in understanding and designing materials with desired properties. However, conventional computational methods often strug…
Dislocation Kinks in Copper: Widths, Barriers, Effective Masses, and Quantum Tunneling
Tejs Vegge, James P. Sethna, Siew-Ann Cheong +3
We calculate the widths, migration barriers, effective masses, and quantum tunneling rates of kinks and jogs in extended screw dislocations in copper, using an effective medium the…