275 citations · 1.2k across the 15 of their papers we have counts for
15 papers
rhodent: A Python package for analyzing real-time TDDFT response
Jakub Fojt, Tuomas P. Rossi, Paul Erhart
Real-time time-dependent density functional theory (rt-TDDFT) is a well-established method for studying the dynamic response of matter in the femtosecond or optical range. In this…
Tailoring hot-carrier distributions of plasmonic nanostructures through surface alloying
Jakub Fojt, Tuomas P. Rossi, Priyank V. Kumar +1
Alloyed metal nanoparticles are a promising platform for plasmonically enabled hot-carrier generation, which can be used to drive photochemical reactions. Although the non-plasmoni…
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…
Single-atom dopants in plasmonic nanocatalysts
Daniel Sorvisto, Patrick Rinke, Tuomas P. Rossi
Bimetallic nanostructures combining plasmonic and catalytic metals are promising for tailoring and enhancing plasmonic hot-carrier generation utilized in plasmonic catalysis. In th…
Hot-carrier transfer across a nanoparticle-molecule junction: The importance of orbital hybridization and level alignment
Jakub Fojt, Tuomas P Rossi, Paul Erhart
While direct hot-carrier transfer can increase photo-catalytic activity, it is difficult to discern experimentally and competes with several other mechanisms. To shed light on thes…
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…
Dipolar coupling of nanoparticle-molecule assemblies: An efficient approach for studying strong coupling
Jakub Fojt, Tuomas P. Rossi, Tomasz J. Antosiewicz +2
Strong light-matter interactions facilitate not only emerging applications in quantum and non-linear optics but also modifications of materials properties. In particular the latter…
Real-Time Time-Dependent Density Functional Theory Implementation of Electronic Circular Dichroism Applied to Nanoscale Metal-Organic Clusters
Esko Makkonen, Tuomas P. Rossi, Ask Hjorth Larsen +4
Electronic circular dichroism (ECD) is a powerful spectroscopical method for investigating chiral properties at the molecular level. ECD calculations with the commonly used linear-…
Hot-Carrier Generation in Plasmonic Nanoparticles: The Importance of Atomic Structure
Tuomas P. Rossi, Paul Erhart, Mikael Kuisma
Metal nanoparticles are attractive for plasmon-enhanced generation of hot carriers, which may be harnessed in photochemical reactions. In this work, we analyze the coherent femtose…
Strong plasmon-molecule coupling at the nanoscale revealed by first-principles modeling
Tuomas P. Rossi, Timur Shegai, Paul Erhart +1
Strong light-matter interactions in both the single-emitter and collective strong coupling regimes attract significant attention due to emerging quantum and nonlinear optics applic…
Plasmon excitations in mixed metallic nanoarrays
Kevin Conley, Neha Nayyar, Tuomas P. Rossi +4
We study the plasmonic properties of arrays of atomic chains which comprise noble (Cu, Ag, and Au) and transition (Pd, Pt) metal atoms using time-dependent density-functional theor…
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…