Forum for Science, Industry and Business

Sponsored by:     3M 
Search our Site:

 

New Update of the FPLO program package

29.04.2014

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 http://www.fplo.de/.

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
m.richter@ifw-dresden.de

Weitere Informationen:

http://www.fplo.de/

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 Russian physicists create a high-precision 'quantum ruler'
24.06.2016 | Moscow Institute of Physics and Technology

nachricht Hubble confirms new dark spot on Neptune
24.06.2016 | NASA/Goddard Space Flight Center

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: First experimental quantum simulation of particle physics phenomena

Physicists in Innsbruck have realized the first quantum simulation of lattice gauge theories, building a bridge between high-energy theory and atomic physics. In the journal Nature, Rainer Blatt‘s and Peter Zoller’s research teams describe how they simulated the creation of elementary particle pairs out of the vacuum by using a quantum computer.

Elementary particles are the fundamental buildings blocks of matter, and their properties are described by the Standard Model of particle physics. The...

Im Focus: Is There Life On Mars?

Survivalist back from Space - 18 months on the outer skin of the ISS

A year and a half on the outer wall of the International Space Station ISS in altitude of 400 kilometers is a real challenge. Whether a primordial bacterium...

Im Focus: CWRU physicists deploy magnetic vortex to control electron spin

Potential technology for quantum computing, keener sensors

Researchers at Case Western Reserve University have developed a way to swiftly and precisely control electron spins at room temperature.

Im Focus: Physicists measured something new in the radioactive decay of neutrons

The experiment inspired theorists; future ones could reveal new physics

A physics experiment performed at the National Institute of Standards and Technology (NIST) has enhanced scientists' understanding of how free neutrons decay...

Im Focus: Discovery of gold nanocluster 'double' hints at other shape changing particles

New analysis approach brings two unique atomic structures into focus

Chemically the same, graphite and diamonds are as physically distinct as two minerals can be, one opaque and soft, the other translucent and hard. What makes...

All Focus news of the innovation-report >>>

Anzeige

Anzeige

Event News

ERES 2016: The largest conference in the European real estate industry

09.06.2016 | Event News

Networking 4.0: International Laser Technology Congress AKL’16 Shows New Ways of Cooperations

24.05.2016 | Event News

Challenges of rural labor markets

20.05.2016 | Event News

 
Latest News

Nanoscientists develop the 'ultimate discovery tool'

24.06.2016 | Materials Sciences

Russian physicists create a high-precision 'quantum ruler'

24.06.2016 | Physics and Astronomy

Hubble confirms new dark spot on Neptune

24.06.2016 | Physics and Astronomy

VideoLinks
B2B-VideoLinks
More VideoLinks >>>