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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.
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 .
qBraid Lab by qBraid [10] is a cloud-based platform for quantum computing. It provides software tools for researchers and developers in quantum, as well as access to quantum hardware. qBraid provides cloud based access to IBM and Amazon Braket devices including IBM, Xanadu, OQC, QuEra, Amazon Braket simulators, Rigetti, and IonQ as of August 2023.
Qiskit (Quantum Information Software Kit) is an open-source software development kit (SDK) for working with quantum Computers at the level of circuits, pulses, and algorithms. It provides tools for creating and manipulating quantum programs and running them on prototype quantum devices on IBM Quantum Platform or on simulators on a local computer.
Free open source: ms-2.de: OpenMM: No No Yes Yes Yes Yes No Yes Yes High Performance MD, highly flexible, Python scriptable Free open source MIT: OpenMM: Orac: No No Yes Yes No Yes No Yes No Molecular dynamics simulation program to explore free energy surfaces in biomolecular systems at the atomic level Free open source: Orac download page ...
Spartan is a molecular modelling and computational chemistry application from Wavefunction. [2] It contains code for molecular mechanics, semi-empirical methods, ab initio models, [3] density functional models, [4] post-Hartree–Fock models, [5] and thermochemical recipes including G3(MP2) [6] and T1. [7]
Plugin architecture for developers, including rendering, interactive tools, commands, and Python scripts. OpenBabel import of files, input generation for multiple computational chemistry packages, X-ray crystallography, and biomolecules.
Gekko - simulation software in Python with machine learning and optimization; GNU Octave - an open-source mathematical modeling and simulation software very similar to using the same language as MATLAB and Freemat. JModelica.org is a free and open source software platform based on the Modelica modeling language.