Related papers: SALMON: Scalable Ab-initio Light-Matter simulator …
For tracing the spatiotemporal evolution of electronic systems, we suggest and analyze theoretically a setup that exploits the excellent spatial resolution based on scanning tunneling microscopy techniques combined with the temporal…
In the field of optics and nanophotonics, simulation of electromagnetic scattering plays a major role in the study of complex nanostructures and optical devices. The numerical analysis of scattering spectra, even for nanocavities with…
We present {\sc slick} (the Scalable Line Intensity Computation Kit), a software package that calculates realistic CO, [\ion{C}{1}], and [\ion{C}{2}] luminosities for clouds and galaxies formed in hydrodynamic simulations. Built on the…
High precision atomic data is indispensable for experiments involving studies of fundamental interactions, astrophysics, atomic clocks, plasma science, and others. We develop new parallel atomic structure codes and explore the difficulties…
We develop a numerical Brillouin-zone integration scheme for real-time propagation of electronic systems with time-dependent density functional theory. This scheme is based on the decomposition of a large simulation into a set of small…
Rigorous computer simulations of propagating electromagnetic fields have become an important tool for optical metrology and optics design of nanostructured components. As has been shown in previous benchmarks some of the presently used…
SPARC is an accurate, efficient, and scalable real-space electronic structure code for performing ab initio Kohn-Sham density functional theory calculations. Version 2.0.0 of the software provides increased efficiency, and includes…
We present a web-based application designed to simulate rotational light curves of small airless Solar System bodies under user-defined geometrical and physical conditions. The tool integrates both physical and empirical photometric models…
The physical processes at the interface of a low-temperature plasma and a solid are extremely complex. They involve a huge number of elementary processes in the plasma, in the solid as well as charge, momentum and energy transfer across the…
Massless particles, including photons, are not governed by particle conservation law during their typical interaction with matter even at low energies, and thus have no chemical potential. However, in driven systems, near equilibrium…
The search for new, application-specific quantum computers designed to outperform any classical computer is driven by the ending of Moore's law and the quantum advantages potentially obtainable. Photonic networks are promising examples,…
We discuss the design of state-of-the-art numerical methods for molecular dynamics, focusing on the demands of soft matter simulation, where the purposes include sampling and dynamics calculations both in and out of equilibrium. We discuss…
Photo-induced processes are fundamental in nature, but accurate simulations are seriously limited by the cost of the underlying quantum chemical calculations, hampering their application for long time scales. Here we introduce a method…
We have developed an efficient simulation tool 'GOLLUM' for the computation of electrical, spin and thermal transport characteristics of complex nanostructures. The new multi-scale, multi-terminal tool addresses a number of new challenges…
Many-body effects are known to play a crucial role in the electronic and optical properties of solids and nano-structures. Nevertheless the majority of theoretical and numerical approaches able to capture the influence of Coulomb…
Several theories of beyond-the-standard-model physics predict light scalars that couple to fermions. By extending classical electrodynamics to include an electron-scalar coupling, we calculate the nonlinear Thomson scattering of light…
Computational models can provide significant insight into the operation mechanisms and deficiencies of photovoltaic solar cells. Solcore is a modular set of computational tools, written in Python 3, for the design and simulation of…
Numerical modeling of electromagnetic waves is an important tool for understanding the interaction of light and matter, and lies at the core of computational electromagnetics. Traditional approaches to injecting and evolving electromagnetic…
We developed a Monte Carlo simulation method to calculate incoherent Thomson scattering spectra in high temperature plasmas. The basic idea is to treat the entire scattering process as the superposition of individual photon-electron…
Three-dimensional numerical model is developed and applied for studies of physical processes in Electron Cyclotron Resonance Ion Source. The model includes separate modules that simulate the electron and ion dynamics in the source plasma in…