Increasing the QUANTUM ESPRESSO Capabilities II: Towards the TDDFT Simulation of Metallic Nanoparticles

This work regards the enabling of the Time-Dependent Density Functional Theory kernel (TurboTDDFT) of
Quantum-ESPRESSO package on petascale systems. TurboTDDFT is a fundamental tool to investigate
nanostructured materials and nanoclusters, whose optical properties are determined by their electronic excited
states. Enabling of TurboTDDFT on petascale system will open up the possibility to compute optical properties
for large systems relevant for technological applications. Plasmonic excitations in particular are important for a
large range of applications from biological sensing, over energy conversion to subwavelength waveguides. The
goal of the present project was the implementation of novel strategies for reducing the memory requirements and
improving the weak scalability of the TurboTDDFT code, aiming at obtaining an important improvement of the
code capabilities and to be able to study the plasmonic properties of metal nanoparticle (Ag, Au) and their
dependence on the size of the system under test.