Global ETD Search
Search theses and dissertations gathered from participating repositories worldwide. Every result links back to the library that holds it. No account is needed.
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Showing 1 to 18 of 18 for “"Local Correlation"”.
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Local Correlation: Implementation and Application to Molecular Response Properties
… correlating wave function methods is the local correlation technique of Pulay and Saebø. They have proposed using a set of localized occupied and virtual orbitals free of the canonical constraint commonly employed in quantum chemistry, resulting in a method that scales linearly (in the …
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Local Correlation Approaches and Coupled Cluster Linear Response Theory
… calculations and test the performance of several local correlation techniques for polarizabilities, optical rotations, and excited state properties. In general, when the computational cost is significantly reduced, the necessary accuracy is lost. Polarizabilities are less sensitive to the …
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Neutron Scattering Studies of Unusual Spin Structure and Local Correlation in Complex Oxides
… only single-bilayer (5-6 Å) ferromagnetic correlations along the c-direction, and 2) that Mn concentration is responsible for the stabilization of the long-range E-type AFM ordering observed along the basal plane. The investigation on the evolution of long- and short-range charge-ordered …
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In Pursuit of Local Correlation for Reduced-Scaling Electronic Structure Methods in Molecules and Periodic Solids
… of doing this relies on the fact that electron correlation is fundamentally a local phenomenon, and the recognition of this fact has led to the development of numerous local implementations of conventional many-body methods. One such method, the DLPNO-CCSD(T) method, was successfully used to …
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Social Organization and Environmental Patterning at Tel Abu Shusha: An Integrated Spatial Approach to Survey Archaeology
… focused case study areas, with mixed results. Local correlation methods aid in identification of settlement soils in certain areas, particularly near production centers, while other grid blocks exhibit more confused magnetic patterns. </p>
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The Efficient Computation of Field-Dependent Molecular Properties in the Frequency and Time Domains
… third study presents a novel application of the local correlation technique to real-time CC calculations, and highlights deficiencies and possible solutions to the approach.
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Automated Implementation of Advanced Electronic Structure Methods
… exploit the sparsity inherent in electronic correlation. We introduce a novel "tensor-of-tensors" data structure designed to manage the irregular sparsity patterns of Pair Natural Orbital (PNO) formulations. This development enables the first fully automated implementation of PNO-Coupled …
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Spatial analysis of cycling risk in Helsinki using crowdsourced risk exposure data
… using global Moran’s I statistics, followed by local indicators of spatial association statistics to locate significant high-risk clusters. Subsequently, both global and local regression models were constructed to identify variables affecting cycling risk, using infrastructure data and traffic …
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Recovering Territory: The Thick Geopolitics of Demining in Postwar Bosnia-Herzegovina and Wartime Ukraine
… determined by the international, national and local correlation of forces shaping the context in which it takes place. Demining is thus ultimately an act of governance ⎯ and it is imbued with spatial logic and territorial imperatives. This dissertation advances an understanding of demining as a …
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Towards an Improved Method for the Prediction of Linear Response Properties of Small Organic Molecules
… via a perturbed pair natural orbital (PNO++) local correlation approach which uses an orbital space created using a perturbed density matrix. We find that by creating a "combined PNO++" space, incorporating a set of orbitals from the unperturbed pair natural orbital (PNO) space into the PNO++ …
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Breaking the curse of dimensionality in electronic structure methods: towards optimal utilization of the canonical polyadic decomposition
Despite the fact that higher-order tensors (HOTs) plague electronic structure methods and severely limits the modeling of interesting chemistry problems, introduction and application of higher-order tensor (HOT) decompositions, specifically the canonical polyadic (CP) decomposition, is fairly …
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Stratigraphy and Palaeoenvironment of the Paleocene/Eocene boundary interval in the Indus Basin, Pakistan
… LFT allows the inter-basinal and intra-basinal correlation of the P/E interval of the shallow carbonates of the Indus Basin, Pakistan. The available literature on the Paleocene-Eocene Patala and Dungan formations is used to review the planktonic foraminiferal biostratigraphy of the P/E interval. …
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High resolution studies of complex solar active regions
… combined with horizontal flow maps derived with Local Correlation Tracking (LCT) provide precise measurements of the three-dimensional velocity field in sunspots. Magnetic field measurements from ground- and space-based instruments complement these data. At the outset of this study, the evolution …
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Quantum-Mechanical Investigations of Excited State and Catalytic Properties of Organic Luminophores and Zeolites
… of density functional theory (DFT) and non-local correlation but with a meta-GGA correlation functional as well as the range-separated exchange of ωB2PLYP. The new density functional provides accurate excitation energies for conventional systems as well as correct prescription of negative …
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Relationship between photospheric magnetic fields and coronal activities
… is still under debate. In this dissertation, the correlations between some photospheric magnetic parameters and coronal soft X- ray brightness are statistically evaluated to contribute to resolving the problems of coronal heating. The key findings include: (1) The energy of the Poynting flux is …
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Multiresolution spherical wavelet analysis in global seismic tomography
… geodynamical state of the Earth, showing evident correlation with other geophysical and geological characteristics. The global tomographic images of the Earth can be written as a linear combinations of basis functions from a specifically chosen set, defining the model parameterization. A number of …
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Study of magnetic helicity in solar active regions and its relationship with solar eruptions
… data analysis tools were utilized such as local correlation tracking, differential affine velocity estimator, Stokes inversion, 180 ambiguity resolution, and nonlinear force-free magnetic field extrapolation. Statistical studies of flare productivity and magnetic helicity injection in ~400 …
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New facet of solar activities revealed by high-resolution imaging at he i 10830 Å
… Package speckle reconstruction code, Fourier Local Correlation Tracking, Regularised Inversion to Infer Differential Emission Measure from SDO and Zero-dimensional Enthalpy-based Thermal Evolution of Loops Model. Studies are carried out for one surge on July 22 2011. The associated …