ABINIT

ABINIT features and capabilities

Calculation tasks

Geometry optimization
Molecular dynamics (Verlet or Numerov), Nose thermostat,Langevin dynamics GW calculations for excited states

Capabilities

LDA, GGA, spin-DFT (many functional forms)Plane waves, Projector-Augmented Waves
Pseudo-potentials

LDA pseudo-potential : Troullier-Martins, Goedecker-Teter-Hutter, Hartwigsen-Goedecker-Hutter, Tetter “extended norm-conserving”, Fritz-Haber-Institute, LDA core-hole
GGA (PBE) pseudo-potentials : Fritz-Haber-Institute, Hartwigsen-Goedecker-Hutter and programs to generate pseudo-potentials

Automatic k-point sampling of irreducible Brillouin zone
Band structure, DOS, charge density, total energy
Responses to atomics displacements, homogeneous electric fields and strain perturbations
Non-linear responses (2n+1 theorem): Electro-optic coefficients
Frequency-dependent conductivity in the RPA (Kubo-Greenwood)
Excited states of atoms and molecules (time-dependent DFT)
Exact exchange and RPA+
Finite systems, insulators, metals (smearing: Fermi, Gaussian,Gauss-Hermite, Marzari modifications)
Spin-orbit coupling
Symmetry analyzer of 230 spatial groups and a data basis of 1191 Shubnikov magnetic groups

Properties

Dielectric tensor, Born effective charges, dynamical matrices at any wave vector, phonon frequencies, phonon density of states, force constants
Thermodynamic properties in the quasi-harmonic approximation
Forces, stresses automatic optimization of atomic positions and unit cell parameters (Broyden and molecular dynamics with damping)
Susceptibility matrix
Optical and magnetic properties
AIM analysis

Job control

Graphical user interface and on-line help documents
Selection of remote server
Run parallel ABINIT calculations and select the number of processors
Job management of jobs on remote server via MAPS' Job manager

System requirements

MAPS is running on Linux and Windows XP operating systems.
ABINIT is interfaced in MAPS which offers a user friendly GUI. ABINIT server code is running on several hardware platforms including: Linux, AIX, SGI IRIX, HP Tru64. ABINIT is running also on Linux clusters and Intel Itanium2 processor.

References

First-principles computation of material properties : the ABINIT software project. X. Gonze, J.-M. Beuken, R. Caracas, F. Detraux, M. Fuchs, G.-M. Rignanese, L. Sindic, M. Verstraete, G. Zerah, F. Jollet, M. Torrent, A. Roy, M. Mikami, Ph. Ghosez, J.-Y. Raty, D.C. Allan. Computational Materials Science 25, 478-492 (2002).
A brief introduction to the ABINIT software package X. Gonze, G.-M. Rignanese, M. Verstraete, J.-M. Beuken, Y. Pouillon, R. Caracas, F. Jollet, M. Torrent, G. Zerah, M. Mikami, Ph. Ghosez, M. Veithen, J.-Y. Raty, V. Olevano, F. Bruneval, L. Reining, R. Godby, G. Onida, D.R. Hamann, and D.C. Allan. Accepted for publication in Zeit. Kristall.

Company News

MAPS 3.2 has been released
MAPS 3.2 has been released on April 25, 2010. Quality by design is possible with MAPS 3.2 since it's modeling and simulation modules provide you with the information you need in order to focus experimental efforts and rapidly identify promising candidates. Discover how scientists in several industrial fields use Scienomics products and know how in order to innovate while controlling costs.

Scienomics and 3 other German companies for the NanoSISAM project
Nanotechnology is an expanding industry sector, withstanding also the current economic crisis...

MAPS 3.1 patch release
We are happy to inform you that MAPS 3.1^® patch is ready for download

Whats new in MAPS 3.1
MAPS 3.1^® introduces the Transition State Locator, a stand-alone module which can drive transition state searches with Abinit, MNDO and Turbomole using LST, QST and NEB methods.

MAPS 3.0 has been released
A new major version of the Materials and Processing Simulation Platform MAPS^® has been released recently.

Toxicity, hazard and risks : how to comply with REACH regulation while controlling the associated costs?
Nancy, Paris and Verneuil-en-Halatte France; Munich, Germany - July 19, 2007

The French National Agency of Research (ANR) has recently selected the R&D project "Integration of decision analysis methods and predictive chemistry for assessment of toxicity (CANTO)" jointly submitted by SCIENOMICS and the Institut National de l'Environnement Industriel et des Risques (INERIS).

New web based services for Scienomics customers
Nancy and Paris, France; Munich, Germany - April, 20, 2007.

Customer satisfaction is for Scienomics the center of its concerns. In order to achieve an even higher quality of the services provided to our customers Scienomics launches an upgraded website. Through this new website customers can benefit a series of services such as a personalized space with important information about products they have acquired

Scienomics announces Materials and Processes Simulations - MAPS® platform 2.1 is released

Scienomics in a constant effort to achieve higher customer satisfaction announces the release of MAPS 2.1^®.

MAPS^® is the leading integration platform for open source, proprietary and third party molecular simulation engines.

Scienomics announces Materials and Processes Simulations - MAPS® platform 2.0 is released
Nancy, Paris, France; Munich, Germany - August 16, 2006.

Scienomics is pleased to announce the release of MAPS® 2.0. With this new release MAPS is entering a completely new field of simulations, the powerful arena of mesoscale modeling.

Scienomics announces Materials and Processes Simulations - MAPS®
Nancy, Paris, France; Munich, Germany - February 16, 2006.

Scienomics, a software and services company for molecular modeling, is pleased to announce that Materials and Processes Simulations - MAPS® platform v1.6 is released.

Scienomics launches the Innovative Modeling Technology Consortium.
Nancy, Paris, France; Munich, Germany - January 2, 2006. Scienomics, a software and services company for molecular modeling, is pleased to announce the launch of the first phase of its Innovative Modeling Technology (IMT) Consortium.

Scienomics announces the release of Materials and Processes Simulations - MAPS®
Nancy, Paris, France; Munich, Germany - December 16, 2005.

Scienomics, a software and services company for molecular modeling, is pleased to announce that Materials and Processes Simulations - MAPS® platform 1.5 is released. MAPS® is Scienomics' premier software platform for carrying out materials modeling and simulations. Developed by Scienomics software engineers, MAPS® provides a flexible framework for accessing both proprietary and open source simulation codes. MAPS® is a flexible and customizable environment geared towards the molecular modeling for the chemicals, pharmaceuticals and materials industries. MAPS® serves as an integration tool for all modeling related tasks and data and offers a multi-project modeling environment on major operating systems (currently on Linux, Windows).

Scienomics is holding the 1st Innovative Modeling Technology Consortium meeting
Nancy, Paris, France; Munich, Germany - September 8, 2005.

Scienomics is holding its first Innovative Modeling Technology Consortium (IMT Consortium) seminar on September 8 - 9, 2005 in Paris, France. During this two day event scientists from leading companies from the Chemicals, Petrochemicals and Personal Care industrial segments will discuss together with Scienomics staff and Scienomics advisors the content of Scienomics'

Scienomics announces Materials and Processes Simulations - MAPS® platform
Paris, France - December 16, 2004.

Scienomics, a software and services company for molecular modeling, is pleased to announce that Materials and Processes Simulations - MAPS® platform 1.0 is in beta testing. Currently about 5 research groups world-wide participate in this beta testing phase.

Scienomics announces the 1st release of Materials And Processes Simulations
Scienomics, a software and services company for molecular modeling, is pleased to announce that it will be releasing the first version of its platform for Materials and Processes Simulations (MAPS®) in fall 2004.

Foundation of Scienomics
Paris, France, April 12, 2004.
Scienomics, a software and services company in the area of molecular modeling is founded. Scienomics is a young and dynamic company based in Paris, France, dedicated to providing its industrial.