Inclusion of Experimental Information in First Principles Modeling of Materials

We propose a novel approach to model amorphous materials using a first principles density functional method while simultaneously enforcing agreement with selected experimental data. We illustrate our method with applications to amorphous silicon and glassy GeSe$_2$. The structural, vibrational and electronic properties of the models are found to be in agreement with experimental results. The method is general and can be extended to other complex materials.Comment: 11 pages, 8 PostScript figures, submitted to J. Phys.: Condens. Matter in honor of Mike Thorpe's 60th birthda

Energy scaling law for nanostructured materials

The equilibrium binding energy is an important factor in the design of materials and devices. However, it presents great computational challenges for materials built up from nanostructures. Here we investigate the binding-energy scaling law from first-principles calculations. We show that the equilibrium binding energy per atom between identical nanostructures can scale up or down with nanostructure size. From the energy scaling law, we predict finite large-size limits of binding energy per atom. We find that there are two competing factors in the determination of the binding energy: Nonadditivities of van der Waals coefficients and center-to-center distance between nanostructures. To uncode the detail, the nonadditivity of the static multipole polarizability is investigated. We find that the higher-order multipole polarizability displays ultra-strong intrinsic nonadditivity, no matter if the dipole polarizability is additive or not.Comment: 13 pages, 4 figures, 7 table

Misunderstanding Models in Environmental and Public Health Regulation

Computational models are fundamental to environmental regulation, yet their capabilities tend to be misunderstood by policymakers. Rather than rely on models to illuminate dynamic and uncertain relationships in natural settings, policymakers too often use models as “answer machines.” This fundamental misperception that models can generate decisive facts leads to a perverse negative feedback loop that begins with policymaking itself and radiates into the science of modeling and into regulatory deliberations where participants can exploit the misunderstanding in strategic ways. This paper documents the pervasive misperception of models as truth machines in U.S. regulation and the multi-layered problems that result from this misunderstanding. The paper concludes with a series of proposals for making better use of models in environmental policy analysis.The Kay Bailey Hutchison Center for Energy, Law, and Busines

Network destabilization and transition in depression : new methods for studying the dynamics of therapeutic change

The science of dynamic systems is the study of pattern formation and system change. Dynamic systems theory can provide a useful framework for understanding the chronicity of depression and its treatment. We propose a working model of therapeutic change with potential to organize findings from psychopathology and treatment research, suggest new ways to study change, facilitate comparisons across studies, and stimulate treatment innovation. We describe a treatment for depression that we developed to apply principles from dynamic systems theory and then present a program of research to examine the utility of this application. Recent methodological and technological developments are also discussed to further advance the search for mechanisms of therapeutic change

Realistic Modeling of Complex Oxide Materials

Since electronic and magnetic properties of many transition-metal oxides can be efficiently controlled by external factors such as the temperature, pressure, electric or magnetic field, they are regarded as promising materials for various applications. From the viewpoint of electronic structure, these phenomena are frequently related to the behavior of a small group of states close to the Fermi level. The basic idea of this project is to construct a low-energy model for the states near the Fermi level on the basis of first-principles density functional theory, and to study this model by modern many-body techniques. After a brief review of the method, the abilities of this approach will be illustrated on a number of examples, including multiferroic manganites and spin-orbital-lattice coupled phenomena in RVO3 (R being the three-valent element).Comment: 3 pages, 6 figures, Conference on Computational Physics 200

Ab initio atomistic thermodynamics and statistical mechanics of surface properties and functions

Previous and present "academic" research aiming at atomic scale understanding is mainly concerned with the study of individual molecular processes possibly underlying materials science applications. Appealing properties of an individual process are then frequently discussed in terms of their direct importance for the envisioned material function, or reciprocally, the function of materials is somehow believed to be understandable by essentially one prominent elementary process only. What is often overlooked in this approach is that in macroscopic systems of technological relevance typically a large number of distinct atomic scale processes take place. Which of them are decisive for observable system properties and functions is then not only determined by the detailed individual properties of each process alone, but in many, if not most cases also the interplay of all processes, i.e. how they act together, plays a crucial role. For a "predictive materials science modeling with microscopic understanding", a description that treats the statistical interplay of a large number of microscopically well-described elementary processes must therefore be applied. Modern electronic structure theory methods such as DFT have become a standard tool for the accurate description of individual molecular processes. Here, we discuss the present status of emerging methodologies which attempt to achieve a (hopefully seamless) match of DFT with concepts from statistical mechanics or thermodynamics, in order to also address the interplay of the various molecular processes. The new quality of, and the novel insights that can be gained by, such techniques is illustrated by how they allow the description of crystal surfaces in contact with realistic gas-phase environments.Comment: 24 pages including 17 figures, related publications can be found at http://www.fhi-berlin.mpg.de/th/paper.htm