Related papers: SALMON: Scalable Ab-initio Light-Matter simulator …
We have developed a novel multiscale computational scheme to describe coupled dynamics of light electromagnetic field with electrons and atoms in crystalline solids, where first-principles molecular dynamics based on time-dependent density…
The accurate computational determination of chemical, materials, biological, and atmospheric properties has critical impact on a wide range of health and environmental problems, but is deeply limited by the computational scaling of…
A new approach to simulating warm and hot dense matter that combines density functional theory based calculations of the electronic structure to classical molecular dynamics simulations with pair interaction potentials is presented. The new…
Owing to the computational complexity of electronic structure algorithms running on classical digital computers, the range of molecular systems amenable to simulation remains tightly circumscribed even after many decades of work. Quantum…
Complex plasmas are low-temperature plasmas that contain micrometer-size particles in addition to the neutral gas particles and the ions and electrons that make up the plasma. The microparticles interact strongly and display a wealth of…
The purpose of this paper is to introduce Condensed-Matter-Laboratory (CML) application for simulating solids and nanostructures and calculating different properties of them by density functional theory and using Green's function theory in…
Warm dense matter systems created in the laboratory are highly dynamical. In such cases electron dynamics is often needed to accurately simulate the evolution and properties of the system. Large systems force one to make simple…
Scientific discovery via numerical simulations is important in modern astrophysics. This relatively new branch of astrophysics has become possible due to the development of reliable numerical algorithms and the high performance of modern…
Many developments in science and engineering depend on tackling complex optimizations on large scales. The challenge motivates intense search for specific computing hardware that takes advantage from quantum features, nonlinear dynamics, or…
High-brightness electron sources are a key ingredient to the development of compact accelerator-based light sources. The electron sources are commonly based on (linear) photoemission process where a laser pulse with proper wavelength…
We present a method for total energy minimizations and molecular dynamics simulations based either on tight-binding or on Kohn-Sham hamiltonians. The method leads to an algorithm whose computational cost scales linearly with the system…
We present M-SPARC: MATLAB-Simulation Package for Ab-initio Real-space Calculations. It can perform pseudopotential spin-polarized and unpolarized Kohn-Sham Density Functional Theory (DFT) simulations for isolated systems such as molecules…
Quantum computing has the potential to reduce the computational cost required for quantum dynamics simulations. However, existing quantum algorithms for coupled electron-nuclear dynamics simulation either require fault-tolerant devices, or…
The THERMOS toolkit has been developed to calculate radiative properties of plasmas. This article contains a brief survey of some of its key features used by calculation of opacities and emissivities and by analysis of specific experiments.…
In this paper, we present an open source software ($\texttt{SAMUS}$) which simulates constant-density, constant-viscosity liquid bodies subject to tidal forces for a range of assumed viscosites and sizes. This software solves the…
We present a pipeline to study the device performance of organic solar cells in silico. We introduce a mathematical model that includes the dynamics of excitons as well as their dissociation at bulk heterojunctions within the nanomorphology…
A first principles machine learning model has been developed aimed at studying the formation of calcium carbonate from aqueous solution using molecular dynamics simulations. The model, dubbed SCAN-ML, reproduces accurately the potential…
PLUMED is an open-source software package that is widely used for analyzing and enhancing molecular dynamics simulations that works in conjunction with most available molecular dynamics softwares. While the computational cost of PLUMED…
In this paper we describe the semi-spectral linear MHD (SLiM) code which we have written to follow the interaction of linear waves through an inhomogeneous three-dimensional solar atmosphere. The background model allows almost arbitrary…
An analytical solution for the optical efficiency of a luminescent solar concentrator is presented. Due to a large number of input parameters and their complex effect on the device efficiency numerical simulations have been previously used…