The Early Years of Quantum Monte Carlo (2): Finite Temperature Simulations

In this article we present the second part of our historical survey on quantum Monte Carlo methods. IWe focus on the simulations performed at a finite temperature and based on the path-integral formulation of quantum mechanics. We introduce the method and insist on the central role played by the description of the transition to superfluidity for Helium 4

www.springerreference.com/docs/html/chapterdbid/60497.html Mechanical Computing: The Computational Complexity of Physical Devices

- Mechanism: A machine or part of a machine that performs a particular task computation: the use of a computer for calculation.- Computable: Capable of being worked out by calculation, especially using a computer.- Simulation: Used to denote both the modeling of a physical system by a computer as well as the modeling of the operation of a computer by a mechanical system; the difference will be clear from the context. Definition of the Subject Mechanical devices for computation appear to be largely displaced by the widespread use of microprocessor-based computers that are pervading almost all aspects of our lives. Nevertheless, mechanical devices for computation are of interest for at least three reasons: (a) Historical: The use of mechanical devices for computation is of central importance in the historical study of technologies, with a history dating back thousands of years and with surprising applications even in relatively recent times. (b) Technical & Practical: The use of mechanical devices for computation persists and has not yet been completely displaced by widespread use of microprocessor-based computers. Mechanical computers have found applications in various emerging technologies at the micro-scale that combine mechanical functions with computational and control functions not feasible by purely electronic processing. Mechanical computers also have been demonstrated at the molecular scale, and may also provide unique capabilities at that scale. The physical designs for these modern micro and molecular-scale mechanical computers may be based on the prior designs of the large-scale mechanical computers constructed in the past. (c) Impact of Physical Assumptions on Complexity of Motion Planning, Design, and Simulation: The study of computation done by mechanical devices is also of central importance in providing lower bounds on the computational resources such as time and/or space required to simulate a mechanical syste

Problems

I. Definition of the Subject and Its Importanc

Electronic excitations in branched conjugated oligomers: A quasiparticle view and tight-binding models

This dissertation focuses on the theoretical understanding and simulation of the excited state electronic structures of organic conjugated molecules. The exciton scattering (ES) approach has been extended for efficient calculation of optical spectra of large branched conjugated oligomers. The methodology of tight-binding (lattice) model, originally developed in condensed matter theory, has been extended to the building block structure of conjugated molecules for explicit description of the electronic excitations. Within the ES approach, the electronic excitations in quasi-1D molecular structures are attributed to standing waves that represent quantum quasiparticles (excitons) scattered at the molecular vertices. Excitation energies can be found by solving a generalized particle in the box problem on the graph that represents the molecule. The transition dipoles can be calculated by counting dipole contribution of each molecular building block, which is proportional to the amplitude of the excitation. The ES methodology is also extended to analyze the electronic excitations in oligomers with electron donor and acceptor substituents, which are known to modify the electronic and optical properties. The energy-dependent ES parameters that characterize the exciton properties on building blocks can be extracted from quantum chemical computations in simple molecular segments and tabulated for further applications. This methodology greatly simplifies the spectroscopic calculation for any branched conjugated molecule that consists of characterized building blocks. The optical spectra predicted by the ES approach accurately reproduce the results of the corresponding quantum chemistry. We introduce effective tight-binding models to describe exciton scattering in the imperfect geometries where the translational symmetry is violated by conformational distortions. The geometry-dependent parameters of lattice models including on-site energies and hopping constants are determined from the exciton scattering analysis. The tight-binding representation provides immediate analytic continuations of the scattering matrix, allows for the identification of the excitation, with complex wavenumbers, bound at the scattering center. The approach of tight-binding models, which simplify the description of the excited state electronic structure using a small number of constants, is useful to characterize the effect of geometric distortions on the excitations

Chemistry & Chemical Biology 2013 APR Self-Study & Documents

UNM Chemistry & Chemical Biology APR self-study report, review team report, response to review report, and initial action plan for Spring 2013, fulfilling requirements of the Higher Learning Commission

Report / Institute für Physik

The 2014 Report of the Physics Institutes of the Universität Leipzig presents a hopefully interesting overview of our research activities in the past year. It is also testimony of our scientific interaction with colleagues and partners worldwide. We are grateful to our guests for enriching our academic year with their contributions in the colloquium and within the work groups. The open full professorship in the Institute for Experimental Physics I has been filled with an outstanding candidate. We could attract Prof. Ralf Seidel from the University of Münster. He is an expert in molecular biophysics that complements the existing strength in cellular biophysics. Prof. Hollands could fill all positions of his ERC Starting Grant, so that the work on the project \"Quantum Fields and Curvature – Novel Constructive Approach via Operator Product Expansion\" is now running at full pace. Within the Horizon 2020 project LOMID \"Large Cost-effective OLED Microdisplays and their Applications\" (2015-2017) with eight European partners including industry the semiconductor physics group contributes with transparent oxide devices. A joint laboratory for single ion implantation was established between the Leibniz-Institute for Surface Modification (IOM) and the university under the guidance of Profs. Rauschenbach and Meijer. The EU IRSES Network DIONICOS \"Dynamics of and in Complex Systems\", a consortium of 6 European and 12 non-European partners, including sites in England, France and Germany as well as in Russia, Ukraine, India, the United States and Venezuela, started in February 2014. In the next four years the Leipzig node headed by Prof. Janke will profit from the numerous international contacts this network provides. With a joint project, Prof. Kroy and Prof. Cichos participate in the newly established priority research programme SPP 1726 \"Microswimmers\", which started with a kick-off workshop in October 2014. In 2014 the International Graduate College \"Statistical Physics of Complex Systems\" run by the computational physics group has commenced its third 3-years granting period funded by Deutsch-Französische Hochschule (DFH-UFA). Besides the main partner Université de Lorraine in Nancy, France, now also Coventry University, UK, and the Institute for Condensed Matter Physis of the National Academy of Sciences of Ukraine in Lviv, Ukraine, participate as associated partners. During the last week of September the TCO2014 conference \"Transparent Conductive Oxides – Fundamentals and Applications\" took place in honor of the 100th anniversary of the death of Prof. Dr. KarlW. Bädeker. In 1907 Karl Bädeker had discovered transparent conductive materials and oxides in Leipzig. About a hundred participants joined for many invited talks from international experts, intense discussion and new cooperations. At the end of November the by now traditional 15th nternational Workshop on Recent Developments in Computational Physics \"CompPhys14\" organized by Prof. Janke took place in Leipzig. Around 60 scientists from over 10 different countries exchanged ideas and discussed recent progress in several fields of computational physics. Work has successfully continued in the Centers of Excellence (Sonderforschungsbereiche) SFB 762 \"Functionality ofOxide Interfaces\" and SFB TRR 102 \"Polymers under Multiple Constraints: Restricted and Controlled Molecular Order and Mobility\" (just renewed for 2015-2019). Our activities and success are only possible with the generous support fromvarious funding agencies for which we are very grateful and which is individually acknowledged in the brief reports

Antenna near-field wave studies in magnetized plasmas as part of the optimization of auxiliary heating in fusion devicesAntenna near-field wave studies in magnetized plasmas as part of the optimization of auxiliary heating in fusion devices

C

Report / Institute für Physik

The 2014 Report of the Physics Institutes of the Universität Leipzig presents a hopefully interesting overview of our research activities in the past year. It is also testimony of our scientific interaction with colleagues and partners worldwide. We are grateful to our guests for enriching our academic year with their contributions in the colloquium and within the work groups. The open full professorship in the Institute for Experimental Physics I has been filled with an outstanding candidate. We could attract Prof. Ralf Seidel from the University of Münster. He is an expert in molecular biophysics that complements the existing strength in cellular biophysics. Prof. Hollands could fill all positions of his ERC Starting Grant, so that the work on the project \"Quantum Fields and Curvature – Novel Constructive Approach via Operator Product Expansion\" is now running at full pace. Within the Horizon 2020 project LOMID \"Large Cost-effective OLED Microdisplays and their Applications\" (2015-2017) with eight European partners including industry the semiconductor physics group contributes with transparent oxide devices. A joint laboratory for single ion implantation was established between the Leibniz-Institute for Surface Modification (IOM) and the university under the guidance of Profs. Rauschenbach and Meijer. The EU IRSES Network DIONICOS \"Dynamics of and in Complex Systems\", a consortium of 6 European and 12 non-European partners, including sites in England, France and Germany as well as in Russia, Ukraine, India, the United States and Venezuela, started in February 2014. In the next four years the Leipzig node headed by Prof. Janke will profit from the numerous international contacts this network provides. With a joint project, Prof. Kroy and Prof. Cichos participate in the newly established priority research programme SPP 1726 \"Microswimmers\", which started with a kick-off workshop in October 2014. In 2014 the International Graduate College \"Statistical Physics of Complex Systems\" run by the computational physics group has commenced its third 3-years granting period funded by Deutsch-Französische Hochschule (DFH-UFA). Besides the main partner Université de Lorraine in Nancy, France, now also Coventry University, UK, and the Institute for Condensed Matter Physis of the National Academy of Sciences of Ukraine in Lviv, Ukraine, participate as associated partners. During the last week of September the TCO2014 conference \"Transparent Conductive Oxides – Fundamentals and Applications\" took place in honor of the 100th anniversary of the death of Prof. Dr. KarlW. Bädeker. In 1907 Karl Bädeker had discovered transparent conductive materials and oxides in Leipzig. About a hundred participants joined for many invited talks from international experts, intense discussion and new cooperations. At the end of November the by now traditional 15th nternational Workshop on Recent Developments in Computational Physics \"CompPhys14\" organized by Prof. Janke took place in Leipzig. Around 60 scientists from over 10 different countries exchanged ideas and discussed recent progress in several fields of computational physics. Work has successfully continued in the Centers of Excellence (Sonderforschungsbereiche) SFB 762 \"Functionality ofOxide Interfaces\" and SFB TRR 102 \"Polymers under Multiple Constraints: Restricted and Controlled Molecular Order and Mobility\" (just renewed for 2015-2019). Our activities and success are only possible with the generous support fromvarious funding agencies for which we are very grateful and which is individually acknowledged in the brief reports