Amsterdam Density Functional
Encyclopedia
Amsterdam Density Functional (ADF) is a program for first-principles electronic structure calculations that makes use of density functional theory (DFT)
. 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.
Density functional theory
Density functional theory is a quantum mechanical modelling method used in physics and chemistry to investigate the electronic structure of many-body systems, in particular atoms, molecules, and the condensed phases. With this theory, the properties of a many-electron system can be determined by...
. ADF was first developed in the early seventies by the group of E. J. Baerends from the Vrije Universiteit
Vrije Universiteit
The Vrije Universiteit is a university in Amsterdam, Netherlands. The Dutch name is often abbreviated as VU and in English the university uses the name "VU University". The university is located on a compact urban campus in the southern part of Amsterdam in the Buitenveldert district...
in Amsterdam, and by the group of T. Ziegler from the University of Calgary
University of Calgary
The University of Calgary is a public research university located in Calgary, Alberta, Canada. Founded in 1966 the U of C is composed of 14 faculties and more than 85 research institutes and centres.More than 25,000 undergraduate and 5,500 graduate students are currently...
. 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
Density functional theory
Density functional theory is a quantum mechanical modelling method used in physics and chemistry to investigate the electronic structure of many-body systems, in particular atoms, molecules, and the condensed phases. With this theory, the properties of a many-electron system can be determined by...
over the last decade, ADF has become a popular computational chemistry
Computational chemistry
Computational chemistry is a branch of chemistry that uses principles of computer science to assist in solving chemical problems. It uses the results of theoretical chemistry, incorporated into efficient computer programs, to calculate the structures and properties of molecules and solids...
software package used in the industrial and academic research. ADF excels in spectroscopy
Spectroscopy
Spectroscopy is the study of the interaction between matter and radiated energy. Historically, spectroscopy originated through the study of visible light dispersed according to its wavelength, e.g., by a prism. Later the concept was expanded greatly to comprise any interaction with radiative...
, transition metals, and heavy elements problems. A periodic structure counterpart of ADF named BAND is available to study bulk crystals, polymers, and surfaces.
Specific features and capabilities
- See ADF website for a comprehensive listing.
- Slater-type orbitals (STOs) as basis functionsBasis set (chemistry)A basis set in chemistry is a set of functions used to create the molecular orbitals, which are expanded as a linear combination of such functions with the weights or coefficients to be determined. Usually these functions are atomic orbitals, in that they are centered on atoms. Otherwise, the...
, in contrast to the most of the codes using Gaussian orbitals (GTOs). - 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: IRInfrared spectroscopyInfrared spectroscopy is the spectroscopy that deals with the infrared region of the electromagnetic spectrum, that is light with a longer wavelength and lower frequency than visible light. It covers a range of techniques, mostly based on absorption spectroscopy. As with all spectroscopic...
, RamanRaman spectroscopyRaman spectroscopy is a spectroscopic technique used to study vibrational, rotational, and other low-frequency modes in a system.It relies on inelastic scattering, or Raman scattering, of monochromatic light, usually from a laser in the visible, near infrared, or near ultraviolet range...
, VCDVibrational circular dichroismVibrational circular dichroism is a spectroscopic technique which detects differences in attenuation of left and right circularly polarized light passing through a sample...
, UVUltraviolet-visible spectroscopyUltraviolet-visible spectroscopy or ultraviolet-visible spectrophotometry refers to absorption spectroscopy or reflectance spectroscopy in the ultraviolet-visible spectral region. This means it uses light in the visible and adjacent ranges...
, XAS spectra; NMRNMRNMR may refer to:Applications of Nuclear Magnetic Resonance:* Nuclear magnetic resonance* NMR spectroscopy* Solid-state nuclear magnetic resonance* Protein nuclear magnetic resonance spectroscopy* Proton NMR* Carbon-13 NMR...
and EPR (ESR)Electron paramagnetic resonanceElectron paramagnetic resonance or electron spin resonance spectroscopyis a technique for studying chemical species that have one or more unpaired electrons, such as organic and inorganic free radicals or inorganic complexes possessing a transition metal ion...
parameters. - Solvent and environmental effects via COSMOCOSMO Solvation ModelCOSMO is the abbreviation for "COnductor-like Screening MOdel", a calculation method for determining the electrostatic interaction of a molecule with a solvent....
, COSMO-RS, QM/MMQM/MMThe hybrid QM/MM approach is a molecular simulation method that combines the strength of both QM and MM calculations, thus allowing for the study of chemical processes in solution and in proteins. The QM/MM approach was introduced in the 1976 paper of Warshel and Levitt .An important advantage...
, DRF. - ADF and BAND graphical user interface (GUI) makes it easy to set up calculations and visualize the results.
- Out-of-the-box parallel calculations via HPHewlett-PackardHewlett-Packard Company or HP is an American multinational information technology corporation headquartered in Palo Alto, California, USA that provides products, technologies, softwares, solutions and services to consumers, small- and medium-sized businesses and large enterprises, including...
-MPIMessage Passing InterfaceMessage Passing Interface is a standardized and portable message-passing system designed by a group of researchers from academia and industry to function on a wide variety of parallel computers...
.