210 citations · 556 across the 6 of their papers we have counts for
6 papers
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…
On the violation of a local form of the Lieb-Oxford bound
J. G. Vilhena, E. Rasanen, L. Lehtovaara +1
In the framework of density-functional theory, several popular density functionals for exchange and correlation have been constructed to satisfy a local form of the Lieb-Oxford bou…
High pressure structures of disilane and their superconducting properties
Maximilian Amsler, José A. Flores-Livas, Thomas J. Lenosky +4
A systematic ab initio search for low enthalpy phases of disilane (Si_2H_6) at high pressures was performed based on the minima hopping method. We found a novel metallic phase of d…
Nonadiabatic Ehrenfest molecular dynamics within the projector augmented-wave method
Ari Ojanperä, Ville Havu, Lauri Lehtovaara +1
We have derived equations for nonadiabatic Ehrenfest molecular dynamics which conserve the total energy in the case of time-dependent discretization for electrons. A discretization…
The crystal structure of cold compressed graphite
Maximilian Amsler, José A. Flores-Livas, Lauri Lehtovaara +10
Through a systematic structural search we found an allotrope of carbon with Cmmm symmetry which we predict to be more stable than graphite for pressures above 10 GPa. This material…
All-electron density functional theory and time-dependent density functional theory with high-order finite elements
Lauri Lehtovaara, Ville Havu, Martti Puska
We present for static density functional theory and time-dependent density functional theory calculations an all-electron method which employs high-order hierarchical finite elemen…