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They may also include density functional theory (DFT), molecular mechanics or semi-empirical quantum chemistry methods. The programs include both open source and commercial software. Most of them are large, often containing several separate programs, and have been developed over many years.
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 ...
Psi4 is the preferred quantum chemistry backend for the OpenFermion project, which seeks to perform quantum chemistry computations on quantum computers. [7] In Psi4 1.4, [6] the program was adapted to facilitate high-throughput workflows and can be connected to BrianQC to speed up calculations for Hartree-Fock and Density functional theory methods.
The field is deeply rooted in the open-source philosophy and as a result most of the quantum software discussed in this article is freely available as open-source software. [2] Quantum computers, such as those based on the KLM protocol, a linear optical quantum computing (LOQC) model, use quantum algorithms (circuits) implemented with ...
ORCA provides an easy-to-learn input structure and thus high accessibility of quantum chemical approaches and workflows. The ORCA program package is mainly developed by Frank Neese , the department of molecular theory and spectroscopy at the Max-Planck-Institut für Kohlenforschung (MPI KoFo), and the FACCTs GmbH which also manages commercial ...
Qiskit (Quantum Information Software Kit) is an open-source software development kit (SDK) for working with quantum Computers at the level of circuits, pulses, and algorithms. It provides tools for creating and manipulating quantum programs and running them on prototype quantum devices on IBM Quantum Platform or on simulators on a local computer.
Qbox is an open-source software package for atomic-scale simulations of molecules, liquids and solids.It implements first principles (or ab initio) molecular dynamics, a simulation method in which inter-atomic forces are derived from quantum mechanics.
Ascalaph Designer is a computer program for general purpose molecular modelling for molecular design and simulations. It provides a graphical environment for the common programs of quantum and classical molecular modelling ORCA, NWChem, Firefly, CP2K and MDynaMix [1]. [2]