Amsterdam Density Functional
| Developer(s) | Scientific Computing & Modelling |
|---|---|
| Stable release | 2016.101
/ March 2016 |
| Operating system | Linux, Unix-like operating systems, Microsoft Windows, Mac OS X |
| Type | Computational Chemistry |
| Website | www |
Amsterdam Density Functional (ADF) is a program for first-principles electronic structure calculations that makes use of density functional theory (DFT).[1] ADF was first developed in the early seventies by the group of E. J. Baerends from the Vrije Universiteit in Amsterdam, and by the group of T. Ziegler from the University of Calgary. Nowadays many other academic groups are contributing to the software. Scientific Computing & Modelling (SCM), a spin-off company from the Baerends group, coordinates the development and distribution of ADF since 1995. Together with the rise in popularity of DFT over the last decade, ADF has become a popular computational chemistry software package used in the industrial and academic research. ADF excels in spectroscopy, transition metals, and heavy elements problems. A periodic structure counterpart of ADF named BAND is available to study bulk crystals, polymers, and surfaces.[2] The ADF computational chemistry package has expanded beyond DFT since 2010, with a GUI to Stewart's semi-empirical MOPAC code, a density-functional based tight binding (DFTB) module, a reactive force field module ReaxFF, and an implementation of Klamt's [3] COSMO-RS method.
Specific features and capabilities
- See ADF website for a comprehensive listing.[4]
- Slater-type orbitals (STOs) as basis functions for both molecular and periodic calculations, in contrast to Gaussian orbitals (GTOs) and plane waves in other codes.
- Basis sets and relativistic methods (zeroth order regular approximation to the Dirac equation (ZORA), and spin-orbit coupling) for all the chemical elements up to no. 118.
- Various molecular properties: IR, Raman, VCD, UV, XAS spectra; NMR and EPR (ESR) parameters.
- Solvent and environmental effects via COSMO, QM/MM, DRF.
- Many chemical analysis tools (bond energy decomposition, transfer integrals, density of states, etc.)
- Thermodynamic properties of solvents and solutions (Solubility, LogP, VLE, LLE) with COSMO-RS
- Semi-empirical modules MOPAC and DFTB
- Parallelized ReaxFF with GUI for reactive molecular dynamics
- Integrated graphical user interface (GUI) for all modules to set up calculations and visualize the results.
- Out-of-the-box parallel calculations via IntelMPI, Platform MPI or native MPI.
See also
References
- ^ Young, David C. (2001). Computational chemistry : a practical guide for applying techniques to real-world problems. New York, NY [u.a.]: Wiley-Interscience. p. 332. ISBN 978-0-471-33368-5.
- ^ The periodic DFT program BAND
- ^ Klamt, Andreas (2005). COSMO-RS from quantum chemistry to fluid phase thermodynamics and drug design (1st ed.). Amsterdam: Elsevier. ISBN 978-0-444-51994-8.
- ^ Feature list of the ADF suite