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Quantum ESPRESSO 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. It is based on density-functional theory , plane wave basis sets , and pseudopotentials (both norm-conserving and ultrasoft).
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 projector augmented wave method (PAW) is a technique used in ab initio electronic structure calculations. It is a generalization of the pseudopotential and linear augmented-plane-wave methods, and allows for density functional theory calculations to be performed with greater computational efficiency.
This is a list of notable computer programs that are used to model nanostructures at the levels of classical mechanics [1] and quantum mechanics. Furiousatoms [2] - a powerful software for molecular modelling and visualization; Aionics.io [3] - a powerful platform for nanoscale modelling; Ascalaph Designer; Atomistix ToolKit and Virtual NanoLab ...
The Amsterdam Modeling Suite has expanded beyond DFT since 2010, with the semi-empirical MOPAC code, the Quantum ESPRESSO plane wave code, a density-functional based tight binding module, a reactive force field module ReaxFF, and an implementation of Klamt's [3] COSMO-RS method, which also includes COSMO-SAC, UNIFAC, and QSPR.
The Car–Parrinello method is a type of molecular dynamics, usually employing periodic boundary conditions, planewave basis sets, and density functional theory, proposed by Roberto Car and Michele Parrinello in 1985 while working at SISSA, [1] who were subsequently awarded the Dirac Medal by ICTP in 2009.
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This list contains quantum processors, also known as quantum processing units (QPUs). Some devices listed below have only been announced at press conferences so far, with no actual demonstrations or scientific publications characterizing the performance. Quantum processors are difficult to compare due to the different architectures and approaches.