Software:Amsterdam Density Functional

From HandWiki
ADF Info
Developer(s)Software for Chemistry & Materials
Stable release
2022.1 / February 2021
Operating systemLinux, Unix-like operating systems, Microsoft Windows, Mac OS X
TypeComputational Chemistry
Websitewww.scm.com

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. Software for Chemistry & Materials (SCM), formerly known as Scientific Computing & Modelling is a spin-off company from the Baerends group. SCM has been coordinating the development and distribution of ADF since 1995. Together with the rise in popularity of DFT in the nineties, 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 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 (DFTB) 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.

Specific features and capabilities

See ADF website for a comprehensive listing.[4]
  • Integrated graphical user interface (GUI) for all modules to set up calculations and visualize the results.
  • Out-of-the-box parallel calculations via IntelMPI, OpenMPI or native MPI. Limited GPU support

See also

  • Quantum chemistry computer programs

References

External links