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Introduction

The Amsterdam Density Functional (ADF) software package performs electronic structure calculations using Density Functional Theory (DFT). ADF is used by industrial and academic researchers, predominantly in materials science, and is particularly popular in the research areas of inorganic chemistry, heavy element chemistry, spectroscopic properties, homogeneous and heterogeneous catalysis, and (inorganic) biochemistry.

Spectroscopic properties and environments for any type of molecule

ADF's popularity for calculating magnetic and electric spectroscopic properties can be explained by the wide range of spectroscopic properties available. ADF can be applied even to transition metal and heavy element compounds. Special xc functionals have been implemented for improved UV/Vis and NMR spectra, and parallel implementations are available for virtually all properties. ADF can deal with molecules in the gas phase, on a surface, in a solvent, and in a protein environment, as well as periodic systems.

Excels in transition and heavy metal compounds

ADF often provides converged results for complex, open-shell, transition metal compounds where other DFT codes fail. The relativistic methods and basis sets in ADF enable treatment of molecules with heavy elements. ADF can use all-electron basis sets throughout the periodic table and has no need for pseudopotentials or ECPs, putting ADF at an advantage for describing core properties.

Accurate, robust, and fast

ADF has an accurate and tunable integration scheme and a stable SCF convergence algorithms. Modern exchange-correlation functionals can be used. Basis sets are available up to all electron quadruple-zeta for the whole periodic system (Z = 1 to 118). ADF is also fast due to linear scaling techniques and shows good parallel scaling even on commodity Linux clusters.

Expert staff and active community

The SCM technical staff all have Ph.D. degrees in Theoretical Chemistry. They have many decades of combined experience in ADF development and applications and takes care of technical and scientific user support. The ADF user community also discusses technical and scientific questions on the forums on the SCM ,pweb site. Active collaborations with a large number of academic development groups ensures a rapid growth of ADF functionality.

Uses Slater functions, beats Gaussians!

Slater basis functions resemble the true atomic orbitals more closely than Gaussian basis functions. Slaters can display the correct nuclear cusp and asymptotic decay. This leads to a more accurate and more intuitive description of the molecular orbitals at the same size of basis set.

What's New in ADF 2007: Aug 2007

The molecular ADF program: Study of Potential Energy Surfaces

The delocalized coordinates geometry optimizer now works much better for weakly bound and floppy molecules, and for systems demanding tight convergence. This algorithm is also available for transition state (TS) searches. For TS searches, an analytic Hessian calculation for selected atoms that take an active part in the reaction provides a quick way to obtain a reliable start-up Hessian. The Nudged-Elastic-Band (NEB) implementation for TS search has also been improved, leading to fewer steps until convergence. For the validation of minima and saddle points, a frequency scan is now available also after an analytic frequency calculation.

The introduction of energy gradients at the spin-orbit level means that energy surfaces for heavy element compounds can be studied more precisely. The accurate MO6 class of xc energy functionals by Zhao and Truhlar have been implemented in post-SCF manner.

An alternative DIIS implementation during the SCF (NEWDIIS keyword) solves some cases with previously problematic SCF convergence.

Spectroscopy

Vibrational Circular Dichroism (VCD) spectra and Raman spectra for selected normal modes can now both be calculated. The computational cost is only slightly higher than that of an analytic frequency calculation. Both types of spectra can be visualized with the ADFspectra GUI module.

Environment models

The Frozen Density Embedding (FDE) implementation has become more flexible and is ready for future additions for "subsystem DFT". The QUILD model (QUantum regions Interconnected by Local Descriptions) is available. QUILD is an expert option allowing different computational models (e.g. different basis sets, different xc functionals, non-DFT methods) to be applied to different parts of the system.

The periodic structure program BAND

A major step forward for BAND is the possibility to optimize geometries of polymers, (molecules on) surfaces, and solids. With the BAND-GUI surface builder, it is now trivial to create a three layer Cu(111) slab, with a sqrt(3) x sqrt(3) unit cell, or create a larger (2x2) surface with benzene adsorbed (see picture). BAND can now optimize structures for such systems. Because of several algorithmic improvements, BAND can now also deal with larger unit cells than before. The time-dependent DFT implementation in BAND has been extended to describe metals and spin-orbit effects, and includes an implementation of the Vignale-Kohn kernel.

The graphical user interfaces for ADF and BAND

A new module, ADFjobs, facilitates remote job submission and job management for ADF and BAND jobs. Other ADF-GUI improvements include the visualization of bond lengths and angles, and atomic charges, export of MPEG movies, energy graphs, import/export of cube files, as well as various usability and design improvements. The BAND-GUI now contains a crystal and surface builder.

Parallel Windows version and HP-MPI

A parallel Windows version, which is trivial to install, leads to significant performance improvements on multi-core and multi-CPU Windows machines, and also supports Windows Vista. The HP-MPI library is included in the ADF distribution for various platforms and simplifies ADF installation for many Linux cluster configurations and interconnects without recompilation.