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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]
MOPAC is a computational chemistry software package that implements a variety of semi-empirical quantum chemistry methods based on the neglect of diatomic differential overlap (NDDO) approximation and fit primarily for gas-phase thermochemistry. [1]
Quantum lambda calculi are extensions of the classical lambda calculus introduced by Alonzo Church and Stephen Cole Kleene in the 1930s. The purpose of quantum lambda calculi is to extend quantum programming languages with a theory of higher-order functions. The first attempt to define a quantum lambda calculus was made by Philip Maymin in 1996 ...
In quantum computing, a qubit (/ ˈ k juː b ɪ t /) or quantum bit is a basic unit of quantum information—the quantum version of the classic binary bit physically realized with a two-state device. A qubit is a two-state (or two-level) quantum-mechanical system , one of the simplest quantum systems displaying the peculiarity of quantum mechanics.
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.
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 language was first described in a paper published in July 2017, [1] and a reference source code implementation was released as part of IBM's Quantum Information Software Kit for use with their IBM Quantum Experience cloud quantum computing platform. [3]
The Quantum Development Kit includes a quantum simulator capable of running Q# and simulated 30 logical qubits. [17] [18] In order to invoke the quantum simulator, another .NET programming language, usually C#, is used, which provides the (classical) input data for the simulator and reads the (classical) output data from the simulator. [19]