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QuantumATK (formerly Atomistix ToolKit or ATK) is a commercial software for atomic-scale modeling and simulation of nanosystems. The software was originally developed by Atomistix A/S, and was later acquired by QuantumWise following the Atomistix bankruptcy. [1] QuantumWise was then acquired by Synopsys in 2017. [2]
List of software for Monte Carlo molecular modeling; Comparison of software for molecular mechanics modeling; Molecular design software; Molecule editor; Molecular modeling on GPUs; List of software for nanostructures modeling; Semi-empirical quantum chemistry method; Computational chemical methods in solid-state physics, with periodic boundary ...
High performance GPU-accelerated ab initio molecular dynamics and TD/DFT software package for very large molecular or even nanoscale systems. Runs on NVIDIA GPUs and 64-bit Linux, has heavily optimized CUDA code. Proprietary, trial licenses available PetaChem LLC: TINKER: I Yes Yes Yes Yes I I Yes Yes Software tools for molecular design-Tinker ...
These products represented a package of integrated software modules for quantum chemistry modelling, providing a user-friendly graphical interface interaction to complex computational methods. From the usability point of view, the setup of the computation is done through Atomistix Virtual NanoLab , a metaphoric interface , mimicking in silico ...
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There are a wide variety of fields associated with nuclear engineering, but computers and associated software are used most often in design and analysis. Neutron kinetics, thermal-hydraulics, and structural mechanics are all important in this effort. Each software needs to be tested and verified before use. [1]
In quantum mechanics, a density matrix (or density operator) is a matrix that describes an ensemble [1] of physical systems as quantum states (even if the ensemble contains only one system).
The linearized augmented-plane-wave method (LAPW) is an implementation of Kohn-Sham density functional theory (DFT) adapted to periodic materials. [1] [2] [3] It typically goes along with the treatment of both valence and core electrons on the same footing in the context of DFT and the treatment of the full potential and charge density without any shape approximation.