0000000000460961
AUTHOR
Jussi Enkovaara
showing 3 related works from this author
Time-dependent density-functional theory in the projector augmented-wave method
2008
We present the implementation of the time-dependent density-functional theory both in linear-response and in time-propagation formalisms using the projector augmented-wave method in real-space grids. The two technically very different methods are compared in the linear-response regime where we found perfect agreement in the calculated photoabsorption spectra. We discuss the strengths and weaknesses of the two methods as well as their convergence properties. We demonstrate different applications of the methods by calculating excitation energies and excited state Born–Oppenheimer potential surfaces for a set of atoms and molecules with the linear-response method and by calculating nonlinear e…
Localized surface plasmon resonance in silver nanoparticles: Atomistic first-principles time-dependent density-functional theory calculations
2015
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, converging close to the classical quasistatic limit around 3.4 eV. We base the observation on time-dependent density-functional theory simulations of the icosahedral silver clusters Ag$_{55}$ (1.06 nm), Ag$_{147}$ (1.60 nm), Ag$_{309}$ (2.14 nm), and Ag$_{561}$ (2.68 nm). The simulation method combines the adiabatic GLLB-SC exchange-correlation functional with real time propagation in an atomic orbital basis set using the projector-augmented wave method. The method has been implemented for the electron structure…
Birth of the Localized Surface Plasmon Resonance in Monolayer-Protected Gold Nanoclusters
2013
Gold nanoclusters protected by a thiolate monolayer (MPC) are widely studied for their potential applications in site-specific bioconjugate labeling, sensing, drug delivery, and molecular electronics. Several MPCs with 1-2 nm metal cores are currently known to have a well-defined molecular structure, and they serve as an important link between molecularly dispersed gold and colloidal gold to understand the size-dependent electronic and optical properties. Here, we show by using an ab initio method together with atomistic models for experimentally observed thiolate-stabilized gold clusters how collective electronic excitations change when the gold core of the MPC grows from 1.5 to 2.0 nm. A …