Forum for Science, Industry and Business

Sponsored by:     3M 
Search our Site:


New Update of the FPLO program package


The Leibniz-Institute for Solid State and Material Sciences (IFW) Dresden published an updated version of their program package for the calculation of electronic structures.

The density functional theory is an important method to calculate quantum mechanical properties of atoms, molecules, and solids.

Its development and utilization was awarded with the Nobel prize in chemistry for Walter Kohn and John Pople in 1998. Using the density functional theory one can evaluate, for example, chemical binding energies and optical spectra as well as mechanical, electric, and magnetic properties of materials.

In this way it is possible to predict material specific properties or to explain related experimental findings solely from the chemical composition and the atomistic structure of the material.

The required numerical schemes have to solve implicit, non-linear integro-differential systems of equations, developed by Walter Kohn and other authors. Such schemes are being developed world-wide using several competing methods of resolution with specific advantages and shortcomings.

One of these numerical schemes has been developed by Dr. Klaus Koepernik at the Leibniz-Institute for Solid State and Material Sciences (IFW) Dresden since 1999. Its name FPLO© stands for Full-Potential, Local-Orbital; its advantages consist in a balanced combination of high numerical precision with efficiency and in its easy handling.

The advantage of an in-house development, as carried out at IFW, mainly consists in the possibility to quickly implement new features satisfying emerging research needs.

The FPLO© package comprises about 300,000 lines of code and has about 200 licensed users worldwide.

A new version of this package was released at the end of March, 2014. Details can be found at

The development of electron theory and related methods in Dresden started in the 1950ies and is connected with the names of W. Macke, P. Ziesche, and H. Eschrig, the founding director of the IFW,

Further information:
Dr. Manuel Richter
Phone. ++49 (0) 351 4659-360

Weitere Informationen:

Dr. Carola Langer | idw - Informationsdienst Wissenschaft

Further reports about: FPLO© Leibniz-Institut advantage binding combination composition findings properties

More articles from Physics and Astronomy:

nachricht Identifying New Sources of Turbulence in Spherical Tokamaks
30.11.2015 | Princeton Plasma Physics Laboratory

nachricht Graphene microphone outperforms traditional nickel and offers ultrasonic reach
27.11.2015 | Institute of Physics

All articles from Physics and Astronomy >>>

The most recent press releases about innovation >>>

Die letzten 5 Focus-News des innovations-reports im Überblick:

Im Focus: How Cells in the Developing Ear ‘Practice’ Hearing

Before the fluid of the middle ear drains and sound waves penetrate for the first time, the inner ear cells of newborn rodents practice for their big debut. Researchers at Johns Hopkins report they have figured out the molecular chain of events that enables the cells to make “sounds” on their own, essentially “practicing” their ability to process sounds in the world around them.

The researchers, who describe their experiments in the Dec. 3 edition of the journal Cell, show how hair cells in the inner ear can be activated in the absence...

Im Focus: Climate study finds evidence of global shift in the 1980s

Planet Earth experienced a global climate shift in the late 1980s on an unprecedented scale, fuelled by anthropogenic warming and a volcanic eruption, according to new research published this week.

Scientists say that a major step change, or ‘regime shift’, in the Earth’s biophysical systems, from the upper atmosphere to the depths of the ocean and from...

Im Focus: Innovative Photovoltaics – from the Lab to the Façade

Fraunhofer ISE Demonstrates New Cell and Module Technologies on its Outer Building Façade

The Fraunhofer Institute for Solar Energy Systems ISE has installed 70 photovoltaic modules on the outer façade of one of its lab buildings. The modules were...

Im Focus: Lactate for Brain Energy

Nerve cells cover their high energy demand with glucose and lactate. Scientists of the University of Zurich now provide new support for this. They show for the first time in the intact mouse brain evidence for an exchange of lactate between different brain cells. With this study they were able to confirm a 20-year old hypothesis.

In comparison to other organs, the human brain has the highest energy requirements. The supply of energy for nerve cells and the particular role of lactic acid...

Im Focus: Laser process simulation available as app for first time

In laser material processing, the simulation of processes has made great strides over the past few years. Today, the software can predict relatively well what will happen on the workpiece. Unfortunately, it is also highly complex and requires a lot of computing time. Thanks to clever simplification, experts from Fraunhofer ILT are now able to offer the first-ever simulation software that calculates processes in real time and also runs on tablet computers and smartphones. The fast software enables users to do without expensive experiments and to find optimum process parameters even more effectively.

Before now, the reliable simulation of laser processes was a job for experts. Armed with sophisticated software packages and after many hours on computer...

All Focus news of the innovation-report >>>



Event News

Urbanisation and migration from rural areas challenging agriculture in Eastern Europe

30.11.2015 | Event News

Fraunhofer’s Urban Futures Conference: 2 days in the city of the future

25.11.2015 | Event News

Gluten oder nicht Gluten? Überempfindlichkeit auf Weizen kann unterschiedliche Ursachen haben

17.11.2015 | Event News

Latest News

Teamplay IT solution enables more efficient use of protocols

30.11.2015 | Trade Fair News

Greater efficiency and potentially reduced costs with new MRI applications

30.11.2015 | Trade Fair News

Modular syngo.plaza as a comprehensive solution – even for enterprise radiology

30.11.2015 | Trade Fair News

More VideoLinks >>>