311 citations · 1.4k across the 8 of their papers we have counts for
8 papers
GPAW: An open Python package for electronic-structure calculations
Jens Jørgen Mortensen, Ask Hjorth Larsen, Mikael Kuisma +44
We review the GPAW open-source Python package for electronic structure calculations. GPAW is based on the projector-augmented wave method and can solve the self-consistent density…
Localized surface plasmon resonance in silver nanoparticles: Atomistic first-principles time-dependent density-functional theory calculations
Mikael Kuisma, Arto Sakko, Tuomas P. Rossi +4
We observe using ab initio methods that localized surface plasmon resonances in icosahedral silver nanoparticles enter the asymptotic region already between diameters of 1 and 2 nm…
Kohn-Sham potential with discontinuity for band gap materials
M. Kuisma, J. Ojanen, J. Enkovaara +1
We model a Kohn-Sham potential with a discontinuity at integer particle numbers derived from the GLLB approximation of Gritsenko et al. We evaluate the Kohn-Sham gap and the discon…
Three real-space discretization techniques in electronic structure calculations
T. Torsti, T. Eirola, J. Enkovaara +13
A characteristic feature of the state-of-the-art of real-space methods in electronic structure calculations is the diversity of the techniques used in the discretization of the rel…
Thermal collapse of spin-polarization in half-metallic ferromagnets
M. Lezaic, Ph. Mavropoulos, J. Enkovaara +2
The temperature dependence of the magnetization and spin-polarization at the Fermi level is investigated for half-metallic ferromagnets. We reveal a new mechanism, where the hybrid…
A First-Principles Investigation of Phonon Softenings and Lattice Instabilities in the Shape-Memory System NiMnGa
A. T. Zayak, P. Entel, J. Enkovaara +2
Ferromagnetic \nmg has unique magnetoelastic properties. These are investigated by detailed computational studies of the phonon dispersion curves for the non-modulated cubic \Ltw a…