Related papers: SALMON: Scalable Ab-initio Light-Matter simulator …
We present SPARC: Simulation Package for Ab-initio Real-space Calculations. SPARC can perform Kohn-Sham density functional theory calculations for isolated systems such as molecules as well as extended systems such as crystals and surfaces,…
This article addresses the formulation and validation of a simple PC based software application developed for simulating commercially available solar panels. The important feature of this application is its capability to produce speedy…
Quantum nanosystems involve the coupled dynamics of fermions or bosons across multiple scales in space and time. Examples include quantum dots, superconducting or magnetic nanoparticles, molecular wires, and graphene nanoribbons. The number…
The Transfer Matrix Method (TMM) has become a prominent tool for the optical simulation of thin$-$film solar cells, particularly among researchers specializing in organic semiconductors and perovskite materials. As the commercial viability…
The ion-electron coupling properties for a ion impurity in an electron gas and for a two component plasma are carried out on the basis of a regularized electron-ion potential removing the short-range Coulomb divergence. This work is largely…
Solid-state electro-aerodynamic propulsion systems are devices that utilize atmospheric pressure corona discharge and have been actively researched in recent years as a means of achieving silent drones. However, these systems contain…
Spectroscopy is one of the most accurate probes of the molecular world. However, predicting molecular spectra accurately is computationally difficult because of the presence of entanglement between electronic and nuclear degrees of freedom.…
The application of molecular dynamics (MD) simulations to the interpretation of Raman scattering spectra is hindered by inability of atomistic simulations to account for the dynamic evolution of electronic polarizability, requiring the use…
Solid-On-Solid (SOS) computer simulations are employed to investigate the sublimation of surfaces. We distinguish three sublimation regimes: layer-by-layer sublimation, free step flow and hindered step flow. The sublimation regime is…
We provide an introduction to molecular dynamics simulations in the context of the Kob-Andersen model of a glass. We introduce a complete set of tools for doing and analyzing the results of simulations at fixed NVE and NVT. The modular…
In a world made of atoms, the computer simulation of molecular systems, such as proteins in water, plays an enormous role in science. Software packages that perform these computations have been developed for decades. In molecular…
This work introduces solar, a collection of ten optimization problem instances for benchmarking blackbox optimization solvers. The instances present different design aspects of a concentrated solar power plant simulated by blackbox…
The Simulation Environment for Atomistic and Molecular Modeling (SEAMM) is an open-source software package written in Python that provides a graphical interface for setting up, executing, and analyzing molecular and materials simulations.…
Investigating nanoplasmonics using time-dependent approaches permits shedding light on the dynamic optical properties of plasmonic structures, which are intrinsically connected with their potential applications in photochemistry and…
When matter is exposed to a high-intensity x-ray free-electron-laser pulse, the x rays excite inner-shell electrons leading to the ionization of the electrons through various atomic processes and creating high-energy-density plasma, i.e.,…
Laser-cooled and trapped atomic ions form an ideal standard for the simulation of interacting quantum spin models. Effective spins are represented by appropriate internal energy levels within each ion, and the spins can be measured with…
We show that molecular spin qudits provide an ideal platform to simulate the quantum dynamics of photon fields strongly interacting with matter. The basic unit of the proposed molecular quantum simulator can be realized by a simple dimer of…
Simulations of quantum chemistry and quantum materials are believed to be among the most important potential applications of quantum information processors, but realizing practical quantum advantage for such problems is challenging. Here,…
Molecular-dynamics algorithms for systems of particles interacting through discrete or "hard" potentials are fundamentally different to the methods for continuous or "soft" potential systems. Although many software packages have been…
Here, we propose a platform based on ultra-cold fermionic molecules trapped in optical lattices to simulate nonadiabatic effects, as they appear in certain molecular dynamical problems. The idea consists of a judicious choice of two…