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Quantum chemistry computer programs are used in computational chemistry to implement the methods of quantum chemistry. Most include the Hartree–Fock (HF) and some post-Hartree–Fock methods. They may also include density functional theory (DFT), molecular mechanics or semi-empirical quantum chemistry methods.
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 ...
This is a list of free and open-source software (FOSS) packages, computer software licensed under free software licenses and open-source licenses. Software that fits the Free Software Definition may be more appropriately called free software ; the GNU project in particular objects to their works being referred to as open-source . [ 1 ]
QuTiP, short for the Quantum Toolbox in Python, is an open-source computational physics software library for simulating quantum systems, particularly open quantum systems. [1] [2] QuTiP allows simulation of Hamiltonians with arbitrary time-dependence, allowing simulation of situations of interest in quantum optics, ion trapping, superconducting circuits and quantum nanomechanical resonators.
This is a list of notable computer programs that are used to model nanostructures at the levels of classical mechanics [1] and quantum mechanics. Furiousatoms [2] - a powerful software for molecular modelling and visualization; Aionics.io [3] - a powerful platform for nanoscale modelling; Ascalaph Designer; Atomistix ToolKit and Virtual NanoLab ...
Visualize and edit biomolecules, extract bound ligands from PDB files for further computational analysis, full molecular mechanics and quantum chemical calculations package with streamlined graphical user interface. UCSF Chimera: XRD SMI EM MD: Free open-source [25] for noncommercial use [26] Python [27] [28] [self-published source?]
Finite element software for structural, geotechnical, heat transfer and seepage analysis: Intuition Software: 5.11: 2016-01: Proprietary software: Free educational version available [17] Mac OS X, Windows: JCMsuite: Finite element software for the analysis of electromagnetic waves, elasticity and heat conduction: JCMwave GmbH: 5.4.3: 2023-03-09 ...
Qiskit is made of elements that work together to enable quantum computing. The central goal of Qiskit is to build a software stack that makes it easier for anyone to use quantum computers, regardless of their skill level or area of interest; Qiskit allows users to design experiments and applications and run them on real quantum computers and/or classical simulators.
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