BAND

Author

E. J. Baerends , B. te Velde and collaborators (Amsterdam) and A. Rauk, T. Ziegler and collaborators (Calgary). See http://www.scm.com/About/AboutAuthors for a full list of authors.

Origin

Scientific Computing & Modelling (SCM) NV corporation, Amsterdam, The Netherlands.

Version

BAND 2010.02 & BAND 2009.01.

Official Web Site

http://www.scm.com

Brief Program Description

The periodic structure program BAND is a program for calculations on periodic systems, i.e. polymers, slabs and crystals, and is supplemental to the molecular adf program for non-periodic systems. It employs density functional theory in the Kohn-Sham approach. BAND is very similar to ADF in the chosen algorithms, although important differences remain.

BAND has the following features:

• BAND is a first-principles periodic structure program for the study of bulk crystals, polymers, as well as surfaces.

• It performs electronic structure calculations based on Density Functional Theory.

• It uses numerical and Slater atomic orbitals.

• BAND avoids pseudo-potential approximations.

• BAND is often used in heterogeneous catalysis studies.

• BAND provides densities-of-states (total, partial, population) analyses.

• Geometry optimizations

• It can provide the Potential Energy Surface (PES) of, for instance, a chemisorption system or a chemical reaction at a metal surface.

New functionality since BAND 2009.01 includes:

• Fast Bader AIM charges

• revTPSS and dispersion-corrected functionals

• Electric field gradient (EFG) for solids

Areas of Application

BAND, also called ADF-BAND, is closely related to ADF. BAND uses similar methods and techniques as ADF (quantum chemistry, DFT), to study periodic systems: solids, surfaces, slabs, polymers, and reactions on surfaces. It is particular popular in the research areas of homogeneous and heterogeneous catalysis, inorganic chemistry, heavy element chemistry, biochemistry, and various types of spectroscopy.

Implementation and Access

The latest version of BAND 2010.02 is available on Magellan and can be accessed by the following command:

$CHEM/runband2010 < inputfile > outputfile

In a batch job it can be run by attaching the input to the command:

$CHEM/runband2010 <<EOF

<data>

EOF

The previous version of BAND 2009.01 is available on Magellan and can be accessed by the following command:

$CHEM/runband2009 < inputfile > outputfile

For more information on the graphical interface BAND-GUI which is available on Magellan, please read the relevant man pages by typing: man runband2010 for the latest version 2010.02 and man runband2009 for the default version 2009.01.

Machines

Available on Magellan.

Documentation

Detailed information on how to run BAND jobs may be found in the online man page, accessible by typing: man runband2010 for BAND 2010.02 and man runband2009 for BAND 2009.01 on Magellan.

The BAND User's Guide is available online from the ADF web site. Examples of BAND jobs, in script form, are available for perusal in $CHEM/doc/adf2010/examples/band and $CHEM/doc/adf2009/examples/band.

Literature References

References on the general background and methods used are given in the program manual.

Specialist Support

Dr Helen Tsui. Address: Department of Chemistry, Imperial College London, South Kensington, London SW7 2AZ. Tel: 020 7594 1220 Email: helen.tsui@imperial.ac.uk.

Program Restrictions and Comments

Applicability of the program includes all the elements of the periodic table. Basis functions are Slater Type Orbitals (STOs). A database, containing several sets of bases for each atom is provided with the program.