5 papers
Density Functional Tight-Binding Enables Tractable Studies of Quantum Plasmonics
Nikhil S. Chellam, Subhajyoti Chaudhuri, Abhisek Ghosal +2
Routine investigations of plasmonic phenomena at the quantum level present a formidable computational challenge due to the large system sizes and ultrafast timescales involved. Thi…
Manipulating Two-Photon Absorption of Molecules through Efficient Optimization of Entangled Light
Sajal Kumar Giri, George C. Schatz
We report how the unique temporal and spectral features of pulsed entangled photons from a parametric downconversion source can be utilized for manipulating electronic excitations…
Laser Pulse Induced Second- and Third-Harmonic Generation of Gold Nanorods with Real-Time Time-Dependent Density Functional Tight Binding (RT-TDDFTB) Method
Sajal Kumar Giri, George C. Schatz
In this study, we investigate second- and third-harmonic generation processes in Au nanorod systems using the real-time time-dependent density functional tight binding method. Our…
Plasmon Enhanced Spectroscopy and Photocatalysis
Sajal Kumar Giri, George C. Schatz
This study examines the Raman scattering and charge transfer properties of molecules adsorbed on the surface of a tetrahedral Au nanoparticle based on the time-dependent de…
Roadmap on Data-Centric Materials Science
Stefan Bauer, Peter Benner, Tristan Bereau +58
Science is and always has been based on data, but the terms "data-centric" and the "4th paradigm of" materials research indicate a radical change in how information is retrieved, h…