Amsterdam Density Functional (ADF) is a program for first-principles

electronic structure In quantum chemistry, electronic structure is the state of motion of electrons in an electrostatic field created by stationary nuclei. The term encompasses both the wave functions of the electrons and the energies associated with them. Electro ...

calculations that makes use of

density functional theory Density-functional theory (DFT) is a computational quantum mechanical modelling method used in physics, chemistry and materials science to investigate the electronic structure (or nuclear structure) (principally the ground state) of many-body ...

(DFT). ADF was first developed in the early seventies by the group of E. J. Baerends from the

Vrije Universiteit The Vrije Universiteit Amsterdam (abbreviated as ''VU Amsterdam'' or simply ''VU'' when in context) is a public research university in Amsterdam, Netherlands, being founded in 1880. The VU Amsterdam is one of two large, publicly funded research ...

in Amsterdam, and by the group of T. Ziegler from the

University of Calgary The University of Calgary (U of C or UCalgary) is a public research university located in Calgary, Alberta, Canada. The University of Calgary started in 1944 as the Calgary branch of the University of Alberta, founded in 1908, prior to being ins ...

. 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 Computational chemistry is a branch of chemistry that uses computer simulation to assist in solving chemical problems. It uses methods of theoretical chemistry, incorporated into computer programs, to calculate the structures and properties of m ...

software package used in the industrial and academic research. ADF excels in

spectroscopy Spectroscopy is the field of study that measures and interprets the electromagnetic spectra that result from the interaction between electromagnetic radiation and matter as a function of the wavelength or frequency of the radiation. Matter wa ...

transition metals In chemistry, a transition metal (or transition element) is a chemical element in the d-block of the periodic table (groups 3 to 12), though the elements of group 12 (and less often group 3) are sometimes excluded. They are the elements that can ...

, and

heavy elements upright=1.2, Crystals of osmium, a heavy metal nearly twice as dense as lead">lead.html" ;"title="osmium, a heavy metal nearly twice as dense as lead">osmium, a heavy metal nearly twice as dense as lead Heavy metals are generally defined as ...

problems. A periodic structure counterpart of ADF named BAND is available to study bulk crystals, polymers, and surfaces. The Amsterdam Modeling Suite has expanded beyond DFT since 2010, with the semi-empirical

MOPAC MOPAC is a popular computer program used in computational chemistry. It is designed to implement semi-empirical quantum chemistry algorithms, and it runs on Windows, Mac, and Linux. MOPAC2016 is the current version. MOPAC2016 is able to perform ca ...

code, the

Quantum_ESPRESSO Quantum ESPRESSO 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. It is based on density-functional theory, plane wave basis ...

plane wave code, a density-functional based

tight binding In solid-state physics, the tight-binding model (or TB model) is an approach to the calculation of electronic band structure using an approximate set of wave functions based upon superposition of wave functions for isolated atoms located at each ...

(

DFTB The Density Functional Based Tight Binding method is an approximation to density functional theory, which reduces the Kohn-Sham equations to a form of tight binding related to the Harris functional. The original approximation limits interactio ...

) module, a reactive force field module

ReaxFF ReaxFF (for “reactive force field”) is a bond order-based force field developed by Adri van Duin, William A. Goddard, III, and co-workers at the California Institute of Technology. One of its applications is molecular dynamics simulations. Wh ...

, and an implementation of Klamt's

COSMO-RS COSMO-RS (short for COnductor like Screening MOdel for Real Solvents)"Conductor-like Screening Model for Real Solvents: A New Approach to the Quantitative Calculation of Solvation Phenomena", A. Klamt, J. Phys. Chem., 99, 2224-2235 (1995), DOI: 10 ...

method, which also includes COSMO-SAC, UNIFAC, and QSPR.

Specific features and capabilities

:''See ADF website for a comprehensive listing.Feature list of ADF
/ref>'' *

Slater-type orbital Slater-type orbitals (STOs) are functions used as atomic orbitals in the linear combination of atomic orbitals molecular orbital method. They are named after the physicist John C. Slater, who introduced them in 1930. They possess exponential decay ...

s (STOs) as

basis functions In mathematics, a basis function is an element of a particular basis for a function space. Every function in the function space can be represented as a linear combination of basis functions, just as every vector in a vector space can be repres ...

for both molecular and periodic calculations, in contrast to

Gaussian orbital In computational chemistry and molecular physics, Gaussian orbitals (also known as Gaussian type orbitals, GTOs or Gaussians) are functions used as atomic orbitals in the LCAO method for the representation of electron orbitals in molecules and nume ...

s (GTOs) and

plane waves In physics, a plane wave is a special case of wave or field: a physical quantity whose value, at any moment, is constant through any plane that is perpendicular to a fixed direction in space. For any position \vec x in space and any time t, th ...

in other codes. * Basis sets and relativistic methods (zeroth order regular approximation to the Dirac equation (ZORA), X2C: scalar relativistic and spin-orbit coupling) for all the

chemical elements A chemical element is a species of atoms that have a given number of protons in their nuclei, including the pure substance consisting only of that species. Unlike chemical compounds, chemical elements cannot be broken down into simpler sub ...

up to no. 118. * Various molecular properties: IR, Raman,

VCD Video CD (abbreviated as VCD, and also known as Compact Disc Digital Video) is a home video format and the first format for distributing films on standard optical discs. The format was widely adopted in Southeast Asia, Central Asia and the ...

, UV,

XAS X-ray absorption spectroscopy (XAS) is a widely used technique for determining the local geometric and/or electronic structure of matter. The experiment is usually performed at synchrotron radiation facilities, which provide intense and tunabl ...

spectra;

NMR Nuclear magnetic resonance (NMR) is a physical phenomenon in which nuclei in a strong constant magnetic field are perturbed by a weak oscillating magnetic field (in the near field) and respond by producing an electromagnetic signal with a ...

and EPR (ESR) parameters. * Solvent and environmental effects via

COSMO Cosmo may refer to: Business and media * Cosmopolitan (magazine), ''Cosmopolitan'' (magazine), a magazine for women, sometimes referred to as "Cosmo" * ''Cosmo's Cosmic Adventure'', a 1992 video game * Cosmo On-Line, a Brazilian generic Intern ...

QM/MM The hybrid QM/MM (quantum mechanics/molecular mechanics) approach is a molecular simulation method that combines the strengths of ''ab initio'' QM calculations (accuracy) and MM (speed) approaches, thus allowing for the study of chemical processes ...

, DRF, subsystem DFT. * Many chemical analysis tools (energy decomposition analysis, transfer integrals, (partial)

density of states In solid state physics and condensed matter physics, the density of states (DOS) of a system describes the number of modes per unit frequency range. The density of states is defined as D(E) = N(E)/V , where N(E)\delta E is the number of states i ...

, etc.)
Periodic DFT with atomic orbitals: 1D, 2D, 3D
and
graphical interface to plane wave code Quantum ESPRESSO

Thermodynamic properties of solvents and solutions
(

Solubility In chemistry, solubility is the ability of a substance, the solute, to form a solution with another substance, the solvent. Insolubility is the opposite property, the inability of the solute to form such a solution. The extent of the solubil ...

, LogP, VLE, LLE) with COSMO-RS *

Semi-empirical Empirical evidence for a proposition is evidence, i.e. what supports or counters this proposition, that is constituted by or accessible to sense experience or experimental procedure. Empirical evidence is of central importance to the sciences and ...

module
MOPAC
and

] * Parallelized

with GUI fo
reactive molecular dynamics
* Integrated

graphical user interface The GUI ( "UI" by itself is still usually pronounced . or ), graphical user interface, is a form of user interface that allows users to interact with electronic devices through graphical icons and audio indicator such as primary notation, inste ...

(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

References

External links

Software for Chemistry & Materials
{{Chemistry software Computational chemistry software Density functional theory software Molecular modelling software Molecular dynamics software

Specific features and capabilities

See also

References

External links