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Implementation and application of the explicitly correlated coupled-cluster method in Turbomole

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ISBN: 9783866443921 Year: Pages: 102 p. DOI: 10.5445/KSP/1000011987 Language: ENGLISH
Publisher: KIT Scientific Publishing
Subject: Chemistry (General)
Added to DOAB on : 2019-07-30 20:02:00
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In this thesis the implementation of the explicitly correlated coupled-cluster singles-and-doubles model is presented. This tool is capable of efficiently calculating CCSD energies at the basis set limit with relatively small orbital basis sets. The implementation supports RHF, UHF and ROHF reference wave functions. The usefulness of the developed tool is illustrated with selected chemical applications.

Explizit korrelierte quasirelativistische Wellenfunktionen

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ISBN: 9783866443990 Year: Pages: IV, 78 p. DOI: 10.5445/KSP/1000012165 Language: GERMAN
Publisher: KIT Scientific Publishing
Subject: Chemistry (General)
Added to DOAB on : 2019-07-30 20:02:02
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Die Arbeit befasst sich mit der Kombination von explizit korrelierten Wellenfunktionen mit quasirelativistischen Hamilton-Operatoren. Die relativistische MP2-R12-Methode wurde entwickelt und effizient implementiert, um molekulare Systeme behandeln zu können. Es werden der skalare DKH- und Pauli-Operator, und zweikomponentige Spin-Bahn-ECPs behandelt. Der Basissatzfehler wird durch die R12-Terme drastisch reduziert, relativistische Effekte werden konsistent in die Störentwicklung einbezogen.

Correlated neuronal activity and its relationship to coding, dynamics and network architecture

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Book Series: Frontiers Research Topics ISSN: 16648714 ISBN: 9782889193578 Year: Pages: 236 DOI: 10.3389/978-2-88919-357-8 Language: English
Publisher: Frontiers Media SA
Subject: Neurology --- Science (General)
Added to DOAB on : 2016-03-10 08:14:32
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Correlated activity in populations of neurons has been observed in many brain regions and plays a central role in cortical coding, attention, and network dynamics. Accurately quantifying neuronal correlations presents several difficulties. For example, despite recent advances in multicellular recording techniques, the number of neurons from which spiking activity can be simultaneously recorded remains orders magnitude smaller than the size of local networks. In addition, there is a lack of consensus on the distribution of pairwise spike cross correlations obtained in extracellular multi-unit recordings. These challenges highlight the need for theoretical and computational approaches to understand how correlations emerge and to decipher their functional role in the brain.

Advanced Nanoindentation in Materials

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ISBN: 9783038427490 9783038427506 Year: Pages: 236 DOI: 10.3390/books978-3-03842-750-6 Language: English
Publisher: MDPI - Multidisciplinary Digital Publishing Institute
Subject: Chemistry (General)
Added to DOAB on : 2018-03-16 13:26:33
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This Special Issue "Advanced Nanoindentation in Materials" contains some of the latest developments in the field of small-scale contact mechanics for a wide range of materials and biological cells. The featured manuscript revealed a new ultra-high strain rate nanoindentation method that will enable new scientific understanding of time-dependent material properties. The book also presents unique material properties of super alloys and other structural materials characterized by indentation methods. In addition to engineering materials, deformation behaviors of live cancer cells on sharp pillar structures were discussed in this book with the hope to stimulate interest in the mechanical contact behaviors of biological cells.

Advances in Digital Image Correlation (DIC)

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ISBN: 9783039285143 / 9783039285150 Year: Pages: 252 DOI: 10.3390/books978-3-03928-515-0 Language: eng
Publisher: MDPI - Multidisciplinary Digital Publishing Institute
Subject: Technology (General) --- General and Civil Engineering
Added to DOAB on : 2020-06-09 16:38:57
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Digital image correlation (DIC) has become the most popular full field measurement technique in experimental mechanics. It is a versatile and inexpensive measurement method that provides a large amount of experimental data. Because DIC takes advantage of a huge variety of image modalities, the technique allows covering a wide range of space and time scales. Stereo extends the scope of DIC to non-planar cases, which are more representative of industrial use cases. With the development of tomography, digital volume correlation now provides access to volumetric data, enabling the study of the inner behavior of materials and structures.However, the use of DIC data to quantitatively validate models or accurately identify a set of constitutive parameters remains challenging. One of the reasons lies in the compromises between measurement resolution and spatial resolution. Second, the question of the boundary conditions is still open. Another reason is that the measured displacements are not directly comparable with usual simulations. Finally, the use of full field data leads to new computational challenges.

Keywords

super pressure balloon --- stress concentration --- strain --- non-contact measurement --- digital image correlation --- large deformation --- digital image correlation --- multi-perspective --- single camera --- cross dichroic prism --- earthquake rupture --- fault geometry --- spatiotemporal evolution --- strain gage --- spatial sampling rate --- rupture speed --- slip velocity --- high-speed camera --- experimental-numerical method --- digital image correlation --- finite element method --- static analysis --- arch structures --- fracture process zone --- digital image correlation technique --- acoustic emission technique --- stress intensity factor --- 3D deformation --- digital volume correlation --- optical coherence elastography --- virtual fields method --- layered material --- interior 3D deformation --- digital volumetric speckle photography --- X-ray microtomography --- digital volume correlation --- red sandstone --- woven composite beam --- digital image correlation --- dynamic interfacial rupture --- traction continuity across interfaces --- non-contact video gauge --- measurement --- stress-strain relationship --- uniaxial tensile test --- elevated temperature --- DIC --- initial condition --- image registration --- strain measurement --- copper plate --- underwater impulsive loading --- non-liner dynamic deformation --- 3D digital image correlation --- image correlation --- gradient correlation functions --- laser speckles --- image cross-correlation --- monitoring --- geosciences --- automated systems --- machine learning --- image classification --- image shadowing --- characterization of composite materials --- interlaminar tensile strength --- digital image correlation --- inverse method --- finite element model updating --- Digital image correlation (DIC) --- composite structures --- structural testing --- experimental mechanics --- composite materials --- automated composite manufacturing --- composite inspection --- automated fiber placement (AFP) --- DIC --- traceable calibration --- accuracy --- error --- n/a

Transgressive Truths and Flattering Lies

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Book Series: Postcolonial Studies ISBN: 9783839450482 Year: Pages: 300 DOI: 10.14361/transcript.9783839450482 Language: English
Publisher: transcript Verlag
Subject: History --- Migration
Added to DOAB on : 2020-05-04 10:26:35
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This book explores the formative correlations and inventive transmissions of Anglophone Arab representations ranging from early 20th century Mahjar writings to contemporary transnational Palestinian resistance art. Tracing multiple beginnings and seminal intertexts, the comparative study of dissonant truth-making presents critical readings in which the notion of cross-cultural translation gets displaced and strategic unreliability, representational opacity, or matters of act advance to essential qualities of the discussed works' aesthetic devices and ethical concerns. Questioning conventional interpretive approaches, Markus Schmitz shows what Anglophone Arab studies are and what they can become from a radically decentered relational point of view. Among the writers and artists discussed are such diverse figures as Rabih Alameddine, William Blatty, Kahlil Gibran, Ihab Hassan, Jabra Ibrahim Jabra, Emily Jacir, Walid Raad, Ameen Rihani, Edward Said, Larissa Sansour, and Raja Shehadeh.

Transfer Entropy

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ISBN: 9783038429197 9783038429203 Year: Pages: VIII, 326 Language: Englisch
Publisher: MDPI - Multidisciplinary Digital Publishing Institute
Subject: Computer Science
Added to DOAB on : 2018-08-24 17:15:19
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Statistical relationships among the variables of a complex system reveal a lot about its physical behavior. Therefore, identification of the relevant variables and characterization of their interactions are crucial for a better understanding of a complex system. Linear methods, such as correlation, are widely used to identify these relationships. However, information-theoretic quantities, such as mutual information and transfer entropy, have been proven to be superior in the case of nonlinear dependencies. Mutual information quantifies the amount of information obtained about one random variable through the other random variable, and it is symmetric. As an asymmetrical measure, transfer entropy quantifies the amount of directed (time-asymmetric) transfer of information between random processes and, thus, it is related to concepts, such as the Granger causality. This Special Issue includes 16 papers elucidating the state of the art of data-based transfer entropy estimation techniques and applications, in areas such as finance, biomedicine, fluid dynamics and cellular automata. Analytical derivations in special cases, improvements on the estimation methods and comparisons between certain techniques are some of the other contributions of this Special Issue. The diversity of approaches and applications makes this book unique as a single source of invaluable contributions from experts in the field.

Political Games: Strategy, Persuasion, and Learning

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ISBN: 9783039284467 9783039284474 Year: Pages: 80 DOI: 10.3390/books978-3-03928-447-4 Language: English
Publisher: MDPI - Multidisciplinary Digital Publishing Institute
Subject: Philosophy
Added to DOAB on : 2020-04-07 23:07:09
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Political actors navigate a world of incomplete and noisy information. Voters make decisions about turnout and voting amidst campaign promises, credit claiming, and fake news. Policymakers experiment with reforms amidst uncertain predictions from experts and biased interest groups. Parties form coalitions and sign agreements amidst cheap talk and strategic communication. Beyond democracies, autocrats and dictators rule under uncertain threats to their regimes. In all of these environments, some political actors have incentives to learn and gather information, while others have incentives to influence and manipulate this information. This Special Issue addresses the question of how information structures, information transmission, and communication technologies influence political environments and affect the incentives faced by political actors. This is a collection of articles, combining game-theoretical and experimental work. The articles promote novel ideas and address understudied questions, which range from salience determination to microtargeting, ambiguous voting and information naivety. The findings complement the existing literature and suggest rationales for inefficiencies that arise in political environments with incomplete and noisy information.

Mercury and Methylmercury Toxicology and Risk Assessment

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ISBN: 9783038979708 9783038979715 Year: Pages: 142 DOI: 10.3390/books978-3-03897-971-5 Language: English
Publisher: MDPI - Multidisciplinary Digital Publishing Institute
Subject: Technology (General) --- Chemical Engineering
Added to DOAB on : 2019-06-26 08:44:06
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Mercury is a global pollutant that affects the health of both humans and ecosystems. This Special Issue collects three review papers and six research articles that report on the latest findings on the mechanisms of mercury toxicology and its impacts on environmental health. This collection of papers provides useful, new information on the mechanisms of mercury toxicity and methods of improving the risk assessment of mercury exposure.

Heat and Mass Transfer in Building Energy Performance Assessment

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ISBN: 9783039219261 9783039219278 Year: Pages: 122 DOI: 10.3390/books978-3-03921-927-8 Language: English
Publisher: MDPI - Multidisciplinary Digital Publishing Institute
Subject: Technology (General) --- General and Civil Engineering --- Materials
Added to DOAB on : 2020-01-07 09:08:26
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The building industry is influenced by many factors and trends reflecting the current situation and developments in social, economic, technical, and scientific fields. One of the most important trends seeks to minimize the energy demand. This can be achieved by promoting the construction of buildings with better thermal insulating capabilities of their envelopes and better efficiency in heating, ventilation, and air conditioning systems. Any credible assessment of building energy performance includes the identification and simulation of heat and mass transfer phenomena in both the building envelope and the interior of the building. As the interaction between design elements, climate change, user behavior, heating effectiveness, ventilation, air conditioning systems, and lighting is not straightforward, the assessment procedure can present a complex and challenging task. The simulations should then involve all factors affecting the energy performance of the building in questions. However, the appropriate choice of physical model of heat and mass transfer for different building elements is not the only factor affecting the output of building energy simulations. The accuracy of the material parameters applied in the models as input data is another potential source of uncertainty. For instance, neglecting the dependence of hygric and thermal parameters on moisture content may affect the energy assessment in a significant way. Boundary conditions in the form of weather data sets represent yet another crucial factor determining the uncertainty of the outputs. In light of recent trends in climate change, this topic is vitally important. This Special Issue aims at providing recent developments in laboratory analyses, computational modeling, and in situ measurements related to the assessment of building energy performance based on the proper identification of heat and mass transfer processes in building structures.

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