Scalable Methods For Electronic Excitations And Optical Responses In Nanostructures
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Final Technical Report [Scalable Methods for Electronic Excitations and Optical Responses of Nanostructures
The master project under which this work is funded had as its main objective to develop computational methods for modeling electronic excited-state and optical properties of various nanostructures. The specific goals of the computer science group were primarily to develop effective numerical algorithms in Density Functional Theory (DFT) and Time Dependent Density Functional Theory (TDDFT). There were essentially four distinct stated objectives. The first objective was to study and develop effective numerical algorithms for solving large eigenvalue problems such as those that arise in Density Functional Theory (DFT) methods. The second objective was to explore so-called linear scaling methods or Methods that avoid diagonalization. The third was to develop effective approaches for Time-Dependent DFT (TDDFT). Our fourth and final objective was to examine effective solution strategies for other problems in electronic excitations, such as the GW/Bethe-Salpeter method, and quantum transport problems.
Electronic Excitations in Organic Based Nanostructures
The first book devoted to a systematic consideration of electronic excitations and electronic energy transfer in organic crystalline multilayers and organics based nanostructures(quantum wells, quantum wires, quantum dots, microcavities). The ingenious combination of organic with inorganic materials in one and the same hybrid structure is shown to give qualitatively new opto-electronic phenomena, potentially important for applications in nonlinear optics, light emitting devices, photovoltaic cells, lasers and so on. The book will be useful not only for physicists but also for chemists and biologists.To help the nonspecialist reader, three Chapters which contain a tutorial and updated introduction to the physics of electronic excitations in organic and inorganic solids have been included.* hybrid Frenkel-Wannier-Mott excitons* microcavities with crystalline and disordered organics * electronic excitation at donor-acceptor interfaces * cold photoconductivity at donor-acceptor interface* cummulative photovoltage* Feorster transfer energy in microcavity* New concepts for LEDs
Final Report
Work in nanoscience has increased substantially in recent years owing to its potential technological applications and to fundamental scientific interest. A driving force for this activity is to capitalize on new phenomena that occurs at the nanoscale. For example, the physical confinement of electronic states, i.e., quantum confinement, can dramatically alter the electronic and optical properties of matter. A prime example of this occurs for the optical properties of nanoscale crystals such as those composed of elemental silicon. Silicon in the bulk state is optically inactive due to the small size of the optical gap, which can only be accessed by indirect transitions. However, at the nanoscale, this material becomes optically active. The size of the optical gap is increased by confinement and the conservation of crystal momentum ceases to hold, resulting in the viability of indirect transitions. Our work associated with this grant has focused on developing new scalable algorithms for describing the electronic and optical properties of matter at the nanoscale such as nano structures of silicon and related semiconductor properties.