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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]
That these codes allow indeed for quantum computations of arbitrary length is the content of the quantum threshold theorem, found by Michael Ben-Or and Dorit Aharonov, which asserts that you can correct for all errors if you concatenate quantum codes such as the CSS codes—i.e. re-encode each logical qubit by the same code again, and so on, on ...
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 error-correcting codes restore a noisy, decohered quantum state to a pure quantum state. A stabilizer quantum error-correcting code appends ancilla qubits to qubits that we want to protect. A unitary encoding circuit rotates the global state into a subspace of a larger Hilbert space.
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.
Yambo is a computer software package for studying many-body theory aspects of solids and molecule systems. [1] [2] It calculates the excited state properties of physical systems from first principles, e.g., from quantum mechanics law without the use of empirical data.
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]
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.