ADF Newsletter, September 2008
Contents summary
- Conferences
- ADF2008 seminar Shanghai, evening before TACC, 22 September
- Ryoka ADF2008 seminar Tokyo, 30 September
- ADF in Fujitsu seminar Tokyo, 2 October
- ADF2008 release
- improvements in ADF and ADF-GUI
- ultrafast Bader AIM atomic property calculations
- scripting made easy
- life time effects in polarizabilities, magnetizability
- calculation of Franck-Condon factors
- improved geometry optimization now default
- MM dispersion-corrected functionals
- speed-ups
- preoptimization with DFTB or MOPAC
- improvements in BAND and BAND-GUI
- transition state search, constraints in geometry optimization
- numerical determination of frequencies
- ESR A-tensor and g-tensor
- meta-GGA functionals and PBEsol during SCF and analytical gradients
- Histogram-like DOS, visualization of DOS
- COSMO-RS: new module
- QM prediction of chemical engineering thermodynamics
- DFTB: new module
- density functional tight binding program
- Dr. Pelmenschikov joins SCM
- Future continuity SCM arranged
Conferences
ADF2008 seminar Shanghai, evening before TACC, 22 September
On Monday evening Sept. 22nd (TACC registration day), starting 20.15h, SCM and HongCam co-organize an ADF seminar in the New Century Hall of the official Songjiang hotel of the TACC conference.
Prof. Evert-Jan Baerends ("founding father" of ADF) and Dr. Stan van Gisbergen (CEO of SCM) will give overviews of ADF's special features and used techniques, and introduce the brand new ADF2008 release.
ADF at HongCam booth
At HongCam's booth during the TACC conference, you can pick up a free trial CD for the ADF2008 (release candidate) version and obtain a copy of the ADF2008 brochure, summarizing the new features.
Ryoka ADF2008 seminar Tokyo, 30 September
Dr. Stan van Gisbergen (CEO of SCM) and Dr. Vladimir Pelmentschikov (staff scientist at SCM) will give a seminar in Tokyo on Tuesday afternoon 30th of September (13.30h - 17.00h), to introduce the new ADF2008 version.
The seminar is organized by Ryoka Systems, the ADF reseller in Japan.
You can view the contents and schedule of the seminar in Japanese on Ryoka's seminar web page, where you can also sign up.
ADF in Fujitsu seminar Tokyo, 2 October
FUJITSU organizes a full-day seminar on FUJITSU's computational chemistry solutions. This seminar will be held on 2 October 2008 at their headquarters in Tokyo. The seminar will cover new topics of Combinatorial Methods for materials design, new features of the alliance applications, a case study with Materials Explorer, and short demo of the newly-released SCIGRESS platform.
Dr. van Gisbergen (CEO of SCM) will be an invited speaker at this seminar, with a presentation entitled "ADF - New Density Functional Methods and Applications in the ADF2008 release".
ADF2008 release
A complete overview of the improvements is given in the release notes.
ADF2008: improvements in ADF and ADF-GUI
Bader's analysis
A fast grid based method for Bader atomic property calculations is implemented. Such calculations can be used for relatively big systems (hundreds of atoms). The default calculation produces atomic electron density populations, charges, density Laplacian, dipole moments and quadrupole moments.
QM/MM
A new QM/MM implementation is available as an alternative to the existing one, which is faster, more robust, and less memory-demanding for big systems. At the moment this new implementation should be used in combination with the Amber force field only.
Lifetime effect, magnetizability
A new implementation of TDDFT offers some unique features, namely lifetime effects and the calculation of (dynamic) magnetizabilities.
Franck-Condon Factors
The new module fcf is an auxiliary program which can be used to calculate Franck-Condon factors from two vibrational mode calculations. Franck-Condon factors are the squares of the overlap integrals of vibrational wave functions. Given a transition between two electronic, spin or charge states, the Franck-Condon factors represent the probabilities for accompanying vibrational transitions. As such, they can be used to predict the relative intensities of absorption or emission lines in spectroscopy or excitation lines in transport measurements.
MM dispersion-corrected functionals
A new implementation of MM dispersion-corrected functionals is based on the paper by Grimme and is extremely easy to use. This feature is also supported by the ADF-GUI.
Improved optimization now default
The new improved optimization method can be used (and is default) in geometry optimizations, transition state searches, and (new) in (linear) transit calculations.
Speed-ups
Faster calculation of bond energy during geometry optimizations. Linear scaling and other speed-ups in NMR calculations (NMR and CPL codes). Parallel diagonalization using Scalapack.
Scripting
The new module adfprep is intended to facilitate scripting: it makes it very easy to construct proper adf jobs from within a script. This module can be used, for example, to run the same type of job on various molecules, or to change input settings such as basis set choice or numerical integration accuracy.
Reporting results
The new module adfreport is intended to facilitate scripting: it makes it very easy to get results calculated by adf in your own script. The results are taken from a .t21 result file. The results are available as an HTML file, a tab-separated file, or on standard output for use in other scripts. In this way, one can quickly compare calculate values across a set of calculations, as well as specified pictures, such as HOMO and LUMO orbitals.
Preoptimization
DFTB and MOPAC2007 are supported for preoptimization in the ADF-GUI. For these programs one needs to do additional installations from third parties.
ADF2008: improvements in BAND and BAND-GUI
Transition state search, constraints in geometry optimization
New in ADF2008 is possiblity to do a transition state search with the periodic structure program BAND. During a geometry optimization certain constraints can be enforced.
Meta-GGA functionals and PBEsol during SCF and analytical gradients
The GGA PBEsol and the meta-GGA's TPSS and M06L have been implemented for use in SCF calculations. Many (meta-)GGA's can be calculated in a post-SCF manner.
Numerical determination of frequencies
It is now possible to calculate vibrational frequencies of atoms in unit cell by means of finite difference method.
ESR A-tensor and g-tensor
The ESR hyperfine A-tensor is implemented within the nonrelativistic and scalar relativistic spin-polarized Kohn-Sham scheme. The ESR Zeeman g-tensor is implemented using a spin-restricted two-component approach.
Histogram-like DOS, visualization of DOS
The DOS is now calculated on the fly, preventing an old problem that sometimes more nodes were required to perform this task. Normally the DOS was evaluated at a grid of energie values with separation Delta using an exact delta function. Plots thus produced looked quite rough and narrow peaks can be missing entirely. It is more convenient to integrate the dos over each energy interval Delta E. This leads to a more comprehensible DOS. Very narrow peaks show up as a peak of 1 electron (or multiples of that, depending on degeneracy).
A new module, BANDdos, allows the visualization of the density of states (DOS), and has many options to show a partial DOS.
ADF2008: COSMO-RS
The COSMO-RS method is implemented in ADF. The COSMO-RS (COnductor like Screening MOdel for Realistic Solvents) method allows the prediction of properties of pure liquids and liquid mixtures, such as:
- activity coefficients
- solubilities
- partition coefficients
- excess energies
- boiling points
- vapor-liquid diagrams
The new module includes a Graphical User Interface for user-friendly job set up and output visualization. The use of COSMO-RS module in ADF is described in the ADF COSMO-RS Manual and the ADF COSMO-RS GUI tutorial.
ADF2008: DFTB
The Self-Consistent Charge Density-Functional Tight-Binding (SCC-DFTB) method is implemented in ADF in a separate module dftb. DFTB is a semi-empirical method based on DFT. It is much faster, although more approximate, than a normal DFT calculation. The DFTB program requires parameter files to be installed for all pair-wise combinations of atoms in a molecule. Unfortunately, parameters are not available for some elements, but calculations for many common molecules should be possible.
ADF2008: trial
Request a free trial for ADF2008, including GUI's (also for current ADF users).
Dr. Pelmenschikov joins SCM
SCM is happy to announce a further extension of its scientific staff. Dr. Vladimir Pelmenschikov has signed up with SCM for a full-time position starting May 19, 2008. His primary tasks will focus on the further improvement of the user experience with the SCM software.
This will involve many aspects, from technical and marketing related writing (documentation, tutorials, web site, brochures) to working through case studies, assisting in user support, and scientific programming.
Future continuity SCM arranged
In view of Prof. Baerends' retirement in 2010, the foundation SCM decided to guarantee the continuity of SCM by selling all its shares to a new company, Scientific Computing & Modelling Holding B.V., started by Stan van Gisbergen (current and future business leader), together with Prof. Baerends and Prof. Ziegler (scientific leaders). This change will not lead to any changes in SCM's strategy or way of working and may not be noticeable at all to ADF users.
Suggestions, questions, comments, contributions
We always welcome suggestions for new ADF functionality that you would like to see included in a future release. Any questions or comments regarding this Newsletter, or other questions related to ADF, are also welcome and can be sent to info@scm.com. Feel free to contact us also in case you have some information that may be of interest to other ADF users, and that may be suitable material for a future Newsletter or news item on the SCM website.
