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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]
In this code, 5 physical qubits are used to encode the logical qubit. [2] With X {\displaystyle X} and Z {\displaystyle Z} being Pauli matrices and I {\displaystyle I} the Identity matrix , this code's generators are X Z Z X I , I X Z Z X , X I X Z Z , Z X I X Z {\displaystyle \langle XZZXI,IXZZX,XIXZZ,ZXIXZ\rangle } .
CP2K is a freely available quantum chemistry and solid state physics program package, written in Fortran 2008, to perform atomistic simulations of solid state, liquid, molecular, periodic, material, crystal, and biological systems.
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.
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 ...
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 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.
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]