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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).
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.
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.
Because VASP can be used for a wide range of applications such as phonon calculations and structure calculations, it is widely employed in the fields of condensed matter physics, materials science, and quantum chemistry. Incomplete version history: VASP.6.3.2 was released on 28 June 2022, VASP.6.4.1 on 7 April 2023 and VASP.6.4.3 on 19 March 2024.
Quantum ESPRESSO: No No Yes Yes No No Yes I Yes Open-source suite focused on electronic-structure calculations and MD (particularly CPMD), popular for its flexibility and extensive community support. Free open source GNU GPLv2 or later Quantum ESPRESSO: SAMSON: Yes Yes Yes Yes No No Yes No No Computational nanoscience (life sciences, materials ...
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.
A previous casting announcement revealed that Tom will oversee the Quantum Leap project in Season 2, leaving fans concerned about how that would impact Magic’s role in the new season. “[Tom is ...
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.