Theory Department

The treatment of the atomic-scale processes is based on ab inifro electronic structure theories suitable for treating both valence and dispersion forces. This entails tackling the many-body, i.e. many-electron problem, which requires the use of approximation techniques. The method of choice for Scheffler and coworkers is the density functional theory (DFT), whose development was initiated by Walter Kohn and coworkers circa 1964-65. Greatly enhanced by recent theoretical and 

However, beyond the scale of molecular dynamics and kinetic Monte Carlo the links to the mechanics of continua and to the rate equations become tenuous. Establishing robust links to these higher levels is a major challenge. 

One concrete example of the research methods just described, is the multi-scale modeling of CO oxidation on the Ru/Ru02 catalyst at realistic ambient conditions 

Catalysis on the Ru metal occurs at ambient conditions (pressure and temperature) where the bulk oxide, RUO2, is stable. However, this does not reveal much about the composition and structure of the surface. Under ultra-high vacuum conditions, the surface composition and structure of RUO2 has been predicted by the density-functional theory. Fig. 6.3. Here the surface is nearly perfect, with 

The Director of the Theory Department is Matthias Scheffler, born in 1951 in Berlin. He earned his PhD in Physics from the Technische Universitat Berlin in 1978 with a thesis written at the PHI on Theory of Angular Resolved Photoemisson from Adsorbates. His advisers were Kurt Moliere (PHI), Kyozaburo Kambe (FHl) and Frank Forstmann (Freie Universitat Berlin and FHl). Prior to his appointment as Director at the FHl in 1988, he was a staff scientist at the Physikalisch-Technische Bundesanstalt in Braunschweig. In 2004 he was appointed Distinguished Visiting Professor for Computational Materials Science and Engineering at the University of California Santa Barbara, where he spends up to a quarter of the year. 

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Centre for Condensed Matter Theory, Department of Physics,... 

Center for Materials Theory, Department of Physics and Astronomy, Rutgers University, 136 Frelinghuysen Rd, Piscataway NJ 08854 USA... 

We now reformulate the problem of sigma-pi interaction in the hypothetical linear L -A-A-L2 system in the language of MOVB theory, departing from the AO basis shown below, constructing the MO basis by defining L — -2 be the ligand fragment... 

Simultaneous with Bradshaw s efforts, other significant changes were taking place at the institute that would transform it into an international hub of surface science. Deliberations about creating the institute s own theory department were already a part of the 1980 restructuring effort. The idea was to strengthen the PHI in the area of theory at the level of an Institute Director. A lengthy search identified Matthias Scheffler as a candidate for the directorship, and the MPG Senate called Scheffler to became Scientific Member and Director of the Theory Department on 1 July 1988. Another crucial facility for the PHI has been the Joint Network... 

The following researchers previously or currently affiliated with the Theory Department over periods of severalyears had a noticeable impact on the Department s work ... 

University of Florida, Quantum Theory Project, Departments of Chemistry and Physics, Gainesville, FL... 

D. B. Hoult, J. A. Fay, and L. J. Forney, Theory of Plume Rise Compared with Field Observations Fluid Mechanics Laboratory Publication No. 68-2, Massachusetts Institute of Technology, Department of Mechanical Engiaeeriag, Cambridge, Mass., 1968. 

P. L. Browne, Theories of the Combustion of Wood and its Control, Report 2136, U.S. Department of Agriculture, Eorest Service, Eorest Products Laboratory, Madison, Wise., 1958 reviewed and reaffirmed 1963. 

K. Girkmann and R. Beer, Application of Eric Reissneris Refined Plate Theory to Orthotropic Plates, Osterr. Ingenieur-Archiv., Vol. 12, 1958, pp. 101-110. Robert M. Jones (Translator), Department of Theoretical and Applied Mechanics, University of liiinofs, Urbana, 1962. 

The blowdown valves on the boilers were operated by a special key, which had a lug on it so that it could not be removed when the valve was open. It was therefore impossible, in theory, for two blowdown valves to be open at the same time. However, the boiler fitter kept and jealously guarded a private key w ithout a lug and had used this one to open the blowdown valve on the boiler that was under repair. He forgot to tell the process foreman what he had done or to close the valve. The presence of this key would appear to have been of little moment as long as the correct procedure of complete isolation was maintained, but as soon as it was departed from, the additional key became a menace, which eventually enabled the present tragedy to occur, the accident report said. 

Lawrence Livermore National Lab., Livermore, California Condensed Matter Theory Group, Physics Department, Uppsala University, S-75121 Uppsala, Sweden... 

Condensed Matter Theory Group, Physics Department,... 

In the 1820s, another French engineer, Jean Victor Poncelet, working from Borda s theory, designed an undershot vertical wheel with curved blades. Water entered the wheel from below without impact by gently flotving up the curved blades. It then reversed itself, flowed back down the curved blades, and departed the wheel with no velocity relative to the wheel itself. Theoretically the wheel had an efficiency of 100 percent practically, it developed 60 percent to 80 percent, far higher than a traditional undershot wheel. 

When these theories are carried to their logical consequences, difficulties arise, particularly in the department of the theory of radiation (cf. 224). 

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