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
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