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By using optimized kernels, network topology aware communication, and by fully distributing all terms in the time-dependent Kohn–Sham equation, we demonstrate unprecedented time to solution for disordered aluminum systems of 2000 atoms (22,000 electrons) and 5400 atoms (59,400 electrons), with wall clock time as low as 7.5 s per MD time step. We present a highly scalable, parallel implementation of first-principles electron dynamics coupled with molecular dynamics (MD). Bridging classical electrodynamics, quantum optical descriptions, and the ab initio description of realistic molecules, this work can serve as a guiding light for future developments and investigations in the quickly growing fields of QED chemistry and QED material design. Then, by virtue of a simple proton-tunneling model, we illustrate that the influence of collective strong coupling on chemical reactions features a nontrivial dependence on the number of emitters and can alternate between strong catalyzing and an inhibiting effect. The accuracy of the embedding radiation-reaction ansatz is demonstrated for time-dependent density-functional theory. SALMON CMAKE COMMAND NOT FOUND FULLHere, we demonstrate an embedding approach to capture the collective nature while retaining the full ab initio representation of single molecules - an approach ideal for polaritonic chemistry. The coherent interaction of a large collection of molecules with a common photonic mode results in strong light-matter coupling, a feature that has proven highly beneficial for chemistry and has introduced the research topics polaritonic and QED chemistry. SALMON CMAKE COMMAND NOT FOUND SOFTWAREThe present paper provides an overview of the capabilities of the software package showing several sample calculations. SALMON CMAKE COMMAND NOT FOUND CODEThe code is efficiently parallelized so that it may describe the electron dynamics in large systems including up to a few thousand atoms. The propagation of the laser pulse in bulk solids and thin films can also be included in the simulation via coupling the electron dynamics in many microscopic unit cells using Maxwell's equations describing the time evolution of the electromagnetic fields. Using an optical laser pulse, the ultrafast electronic response that may be highly nonlinear in the field strength is investigated in time domain. Using a weak instantaneous perturbing field, linear response properties such as polarizabilities and photoabsorptions in isolated systems and dielectric functions in periodic systems are determined. The core part of the software is the real-time, real-space calculation of the electron dynamics induced in molecules and solids by an external electric field solving the time-dependent Kohn-Sham equation. SALMON (Scalable Ab-initio Light-Matter simulator for Optics and Nanoscience, ) is a software package for the simulation of electron dynamics and optical properties of molecules, nanostructures, and crystalline solids based on first-principles time-dependent density functional theory. ![]()
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