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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 .
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 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 ...
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 ...
There are a number of software packages available for performing AIMD simulations. Some of the most widely used packages include: CP2K: an open-source software package for AIMD. Quantum Espresso: an open-source package for performing DFT calculations. It includes a module for AIMD. VASP: a commercial software package for performing DFT ...
Download QR code; Print/export ... List of quantum chemistry and solid-state physics software; Quantum Chemistry Program Exchange; Quantum ESPRESSO; R. RDKit; RMG ...
PLUMED is an open-source library implementing enhanced-sampling algorithms, various free-energy methods, and analysis tools for molecular dynamics simulations. It is designed to be used together with ACEMD, AMBER, DL_POLY, GROMACS, LAMMPS, NAMD, OpenMM, ABIN, CP2K, i-PI, PINY-MD, and Quantum ESPRESSO, but it can also be used together with analysis and visualization tools VMD, HTMD, and ...