275 citations · 1.2k across the 15 of their papers we have counts for
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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…
Computational Design of Alloy Nanostructures for Optical Sensing of Hydrogen
Pernilla Ekborg-Tanner, J. Magnus Rahm, Victor Rosendal +4
Pd nanoalloys show great potential as hysteresis-free, reliable hydrogen sensors. Here, a multi-scale modeling approach is employed to determine optimal conditions for optical hydr…
Kohn-Sham decomposition in real-time time-dependent density-functional theory: An efficient tool for analyzing plasmonic excitations
Tuomas P. Rossi, Mikael Kuisma, Martti J. Puska +2
The real-time-propagation formulation of time-dependent density-functional theory (RT-TDDFT) is an efficient method for modeling the optical response of molecules and nanoparticles…
Nanoplasmonics simulations at the basis set limit through completeness-optimized, local numerical basis sets
Tuomas P. Rossi, Susi Lehtola, Arto Sakko +2
We present an approach for generating local numerical basis sets of improving accuracy for first-principles nanoplasmonics simulations within time-dependent density functional theo…
Quantized evolution of the plasmonic response in a stretched nanorod
Tuomas P. Rossi, Asier Zugarramurdi, Martti J. Puska +1
Quantum aspects, such as electron tunneling between closely separated metallic nanoparticles, are crucial for understanding the plasmonic response of nanoscale systems. We explore…
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…