Home > Publications database > Development and application of a massively parallel KKR Green function method for large scale systems > print

001     19395
005     20210305080732.0
020 _ _ |a 978-3-89336-906-5
024 7 _ |2 ISSN
|a 1866-1807
024 7 _ |2 Handle
|a 2128/18578
037 _ _ |a PreJuSER-19395
041 _ _ |a English
100 1 _ |0 P:(DE-Juel1)VDB103998
|a Thieß, Alexander R.
|b 0
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245 _ _ |a Development and application of a massively parallel KKR Green function method for large scale systems
260 _ _ |a Jülich
|b Forschungszentrum Jülich GmbH Zentralbibliothek, Verlag
|c 2013
300 _ _ |a II, 173 S.
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490 0 _ |0 PERI:(DE-600)2445293-2
|a Schriften des Forschungszentrums Jülich. Reihe Schlüsseltechnologien / key technologies
|v 71
500 _ _ |3 POF3_Assignment on 2016-02-29
500 _ _ |a Record converted from VDB: 12.11.2012
502 _ _ |a RWTH Aachen, Diss., 2011
|b Dr. (Univ.)
|c RWTH Aachen
|d 2011
520 _ _ |a The impact of structural and functional materials on society is often overlooked but can in fact hardly be overestimated: In numerous examples, ranging from the improvement of steel to the invention of light emitting diodes, carbon fibers as well as cheaper and larger memories for data storage, novel materials are a key to successfully face global challenges on mobility, energy, communication and sustainability. Most strikingly visible is this influence for technologies based on electronic, optical, and magnetic materials, technologies that revo- lutionize computing and communication excelling mankind into the information age. With the miniaturization of devices, made possible by the invention of the transistor and the integrated circuit, enormous and still exponentially growing computing and communication capabilities are fundamentally changing how we interact, work and live. Material science and condensed matter physics are at the heart of the invention, development, design and improvement of novel materials and subsequently of novel physical phenomena and processes and are thus an excellent demonstration of the interdependence of science, technology and society. Advances in modern material design and technology are closely linked to advances in understanding on the basis of condensed matter physics, statistical physics and quantum mechanics of the many particle problem as well as the development of powerful methods. High-performance experimental tools combined with extraordinary progress in theory and computational power provide insight on the microscopic phenomena in materials and have paved new roads towards understanding as well as raising and answering new questions. On the theory side, density functional theory takes a central position in this process. The ab initio description of materials from the first principles of quantum mechanics holds fun- damental and highly valuable information on the interactions and interplay of electrons in solids and contributes such to the advancement of knowledge on the structural, mechanical, optical, thermal, electrical, magnetic, ferroic or transport properties in bulk solids, surfaces, thin films, heterostructures, quantum wells, clusters and molecules. The complicated task to compute material properties on the quantum mechanical level of myriad of atoms in solids became first accessible by exploiting the periodicity of crystalline solids and high symmetry of idealized systems. Density functional theory calculations exploiting the periodic boundary [...]
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