Thursday 3 December 2020
Time slots: 11:00 AM CET | 7:00 PM CET | 3:00 AM+1 CET
SIMUNE: solutions for modelling materials properties at atomic scale
SIMUNE Atomistics is a company that provides cutting-edge scientific software tools and expertise to research and industrial segments. SIMUNE offers consultancy services, expert support, training in quantum mechanical and atomistic simulations using High Performance Computing. Apart from scientific consultancy, the company also offers a range of software products for modelling materials properties at quantum mechanical, atomistic scale and beyond providing an approach for multi-physical analysis.
In this event, we give an overview of SIMUNE’s products portfolio and present a new release of in-house-developed software ASAP (Atomistic Simulation Advanced Platform). We demonstrate several case studies on how the insight from quantum mechanical and atomistic simulations may provide an input for large-scale modelling input.
SIESTA, which stands for Spanish Initiative for Electronic Simulations with Thousands of Atoms, is a software and a method to perform efficient electronic structure calculations and large scale ab-initio molecular dynamics simulations of molecules and solids.
SIESTA includes TranSIESTA module - electron transport code for characterising nanodevices. It works with SIESTA output and based on the non-equilibrium Greens functions formalisms and it calculates ballistic electron transport providing quantities such a conductance and resistance.
XCHEM is a package compiles a set of computational tools to characterise photoionization processes in time domain.
ANT (Atomistic Nano Transport) is a software package to provide qualitative description of the charge transport in nanodevices. ANT uses the parametrized Tight-Binding Bethe Lattice model and interfaces to the quantum chemistry code GAUSSIAN.
ASAP (Atomistic Simulation Advanced Platform) offers a flexible environment for advanced material design. Conceived with a modular approach by design, ASAP offers a flexible set of modules customised for a specific problem. The platform is capable of providing different levels of theory from full quantum mechanical description necessary for the cutting-edge products of many traditional industries to a simplified level required for large scale modelling with atomistic resolution. ASAP provides an integrated scientific software tool for various applications including clean energy solutions, energy storage, automotive market, consumer electronics and many other industrial areas.
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