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The Gaussian and Augmented Plane Waves method (GAPW) as an extension of the GPW method allows for all-electron calculations. CP2K can do simulations of molecular dynamics, metadynamics, Monte Carlo, Ehrenfest dynamics, vibrational analysis, core level spectroscopy, energy minimization, and transition state optimization using NEB or dimer method.
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 .
The Vienna Ab initio Simulation Package, better known as VASP, is a package written primarily in Fortran for performing ab initio quantum mechanical calculations using either Vanderbilt pseudopotentials, or the projector augmented wave method, and a plane wave basis set. [2]
The service was launched in May 2016 as the IBM Quantum Experience [1] with a five-qubit quantum processor and matching simulator connected in a star shaped pattern. At this time, users could only interact with the hardware through the quantum composer GUI. Quantum circuits were also limited to the specific two-qubit gates available on the ...
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FlightGear-a free, open-source atmospheric and orbital flight simulator with a flight dynamics engine (JSBSim) that is used in a 2015 NASA benchmark [1] to judge new simulation code to space industry standards. FreeFem++ - Free, open-source, multiphysics Finite Element Analysis (FEA) software.
SIESTA (Spanish Initiative for Electronic Simulations with Thousands of Atoms) is an original method and its computer program implementation, to efficiently perform electronic structure calculations and ab initio molecular dynamics simulations of molecules and solids.
Quantum ESPRESSO (Quantum Open-Source Package for Research in Electronic Structure, Simulation, and Optimization; QE) [2] [3] is a suite for first-principles electronic-structure calculations and materials modeling, distributed for free and as free software under the GNU General Public License.