Related papers: SALMON: Scalable Ab-initio Light-Matter simulator …
Boson Sampling is a task that is conjectured to be computationally hard for a classical computer, but which can be efficiently solved by linear-optical interferometers with Fock state inputs. Significant advances have been reported in the…
This contribution deals with the modeling of collisional multicomponent magnetized plasmas in thermal and chemical nonequilibrium aiming at simulating and predicting magnetic reconnections in the chromosphere of the sun. We focus on the…
Continuum solvent models have become a standard technique in the context of electronic structure calculations, yet, no implementations have been reported capable to perform molecular dynamics at solid-liquid interfaces. We propose here such…
Sintering of alumina nanoparticles is of interest both from the view of fundamental research as well as for industrial applications. Atomistic simulations are tailor-made for understanding and predicting the time- and temperature-dependent…
RMT is a program which solves the time-dependent Schrodinger equation for general, multielectron atoms, ions and molecules interacting with laser light. As such it can be used to model ionization (single-photon, multi-photon and…
The molecular dynamics simulation code ls1 mardyn is presented. It is a highly scalable code, optimized for massively parallel execution on supercomputing architectures, and currently holds the world record for the largest molecular…
The interaction of mass-selected atomic clusters and nanoparticles with surfaces attracts strong interest in view of fundamental research and technological applications. Understanding dynamics of the deposition process is important for…
The near field scanning optical microscopy (NSOM) is not only a tool for imaging of objects in the sub wavelength limit but also a prominent characteristic tool for understanding the intrinsic properties of the nanostructures. The effect of…
Transient absorption and Raman scattering measurements on noble metal nanoparticles offer complimentary information on their vibrational modes and mechanical interactions with their surroundings. We have developed a comprehensive modeling…
Electron motion on the (sub-)femtosecond time scale constitutes the fastest response in many natural phenomena such as light-induced phase transitions and chemical reactions. Whereas static electron densities in single molecules can be…
The capabilities of a simulation tool for the in-depth analysis of the thermal impacts on the performances of solar cells are described. TASC-1D (Thermal Analysis of Solar Cells - 1D, version cSi) solves the coupled electrical, radiative…
Many large scale numerical simulations of astrophysical plasmas must also reproduce the hydrogen ionization and the resulting emission spectrum, in some cases quite accurately. We describe a compact model hydrogen atom that can be readily…
Quantum simulation in its current state faces experimental overhead in terms of physical space and cooling. We propose boson sampling as an alternative compact synthetic platform performing at room temperature. Identifying the capability of…
Using molecular simulation to aid in the analysis of neutron reflectometry measurements is commonplace. However, reflectometry is a tool to probe large-scale structures, and therefore the use of all-atom simulation may be irrelevant. This…
We report a novel hybrid method of simultaneous atomistic simulation of solids in critical regions (contacts surfaces, cracks areas, etc.), along with continuum modeling of other parts. The continuum is treated in terms of quasi-atoms of…
A combination of reaction-diffusion models with moving-boundary problems yields a system in which the diffusion (spreading and penetration) and reaction (transformation) evolve the system's state and geometry over time. These systems can be…
Classical molecular dynamics simulations of hydrogen plasmas have been performed with emphasis on the analysis of equilibration process. Theoretical basis of simulation model as well as numerically relevant aspects -- such as the proper…
Spin Glasses (SG) are paradigmatic models for physical, computer science, biological and social systems. The problem of studying the dynamics for SG models is NP hard, i.e., no algorithm solves it in polynomial time. Here we implement the…
A laser-atom interaction simulator derived from quantum electrodynamics (LASED) is presented, which has been developed in the python programming language. LASED allows a user to calculate the time evolution of a laser-excited atomic system.…
Plasma-based optics have emerged as a powerful platform for manipulating and amplifying ultra-intense laser pulses. However, the inherently nonlinear and dynamic nature of plasma leads to significant spatial, spectral, and temporal…