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,
Dr. Manuel Richter
Phone. ++49 (0) 351 4659-360
Dr. Carola Langer | idw - Informationsdienst Wissenschaft
SF State astronomer searches for signs of life on Wolf 1061 exoplanet
20.01.2017 | San Francisco State University
Molecule flash mob
19.01.2017 | Technische Universität Wien
An important step towards a completely new experimental access to quantum physics has been made at University of Konstanz. The team of scientists headed by...
Yersiniae cause severe intestinal infections. Studies using Yersinia pseudotuberculosis as a model organism aim to elucidate the infection mechanisms of these...
Researchers from the University of Hamburg in Germany, in collaboration with colleagues from the University of Aarhus in Denmark, have synthesized a new superconducting material by growing a few layers of an antiferromagnetic transition-metal chalcogenide on a bismuth-based topological insulator, both being non-superconducting materials.
While superconductivity and magnetism are generally believed to be mutually exclusive, surprisingly, in this new material, superconducting correlations...
Laser-driving of semimetals allows creating novel quasiparticle states within condensed matter systems and switching between different states on ultrafast time scales
Studying properties of fundamental particles in condensed matter systems is a promising approach to quantum field theory. Quasiparticles offer the opportunity...
Among the general public, solar thermal energy is currently associated with dark blue, rectangular collectors on building roofs. Technologies are needed for aesthetically high quality architecture which offer the architect more room for manoeuvre when it comes to low- and plus-energy buildings. With the “ArKol” project, researchers at Fraunhofer ISE together with partners are currently developing two façade collectors for solar thermal energy generation, which permit a high degree of design flexibility: a strip collector for opaque façade sections and a solar thermal blind for transparent sections. The current state of the two developments will be presented at the BAU 2017 trade fair.
As part of the “ArKol – development of architecturally highly integrated façade collectors with heat pipes” project, Fraunhofer ISE together with its partners...
19.01.2017 | Event News
10.01.2017 | Event News
09.01.2017 | Event News
20.01.2017 | Awards Funding
20.01.2017 | Materials Sciences
20.01.2017 | Life Sciences