172 citations · 172 across the 2 of their papers we have counts for
5 papers
Linear density response function in the projector-augmented wave method: Applications to solids, surfaces, and interfaces
Jun Yan, Jens. J. Mortensen, Karsten W. Jacobsen +1
We present an implementation of the linear density response function within the projector-augmented wave (PAW) method with applications to the linear optical and dielectric propert…
Ab initio van der Waals interactions in simulations of water alter structure from mainly tetrahedral to high-density-like
Andreas Møgelhøj, André Kelkkanen, K. Thor Wikfeldt +7
The structure of liquid water at ambient conditions is studied in ab initio molecular dynamics simulations using van der Waals (vdW) density-functional theory, i.e. using the new e…
Digital Material: a flexible atomistic simulation code
Nicholas Bailey, Thierry Cretegny, James P. Sethna +5
The complexities of today's materials simulations demand computer codes which are both powerful and highly flexible. A researcher should be able to readily choose different geometr…
Bayesian Error Estimation in Density Functional Theory
J. J. Mortensen, K. Kaasbjerg, S. L. Frederiksen +3
We present a practical scheme for performing error estimates for Density Functional Theory calculations. The approach which is based on ideas from Bayesian statistics involves crea…
A real-space grid implementation of the Projector Augmented Wave method
J. J. Mortensen, L. B. Hansen, K. W. Jacobsen
A grid-based real-space implementation of the Projector Augmented Wave (PAW) method of P. E. Blochl [Phys. Rev. B 50, 17953 (1994)] for Density Functional Theory (DFT) calculations…