We present an alternative implementation of the Kalman filter employed for track fitting within the LHCb experiment. It uses simple parametrizations for the extrapolation of particle trajectories in ...the field of the LHCb dipole magnet and for the effects of multiple scattering in the detector material. A speedup of more than a factor of four is achieved while maintaining the quality of the estimated track quantities. This Kalman filter implementation could be used in the purely software-based trigger of the LHCb upgrade.
The molecular cobalt fluorides CoF2, CoF3 and CoF4 are studied and compared by employing different basis sets as well as Quantum Information Theory (QIT) to investigate their correlation effects. ...These prototypical monomers may be systematically extended in size yielding a novel quasi 1‐dimensional, strongly correlated model system consisting of cobalt atoms bridged by oxygen atoms and fluorine termination on both ends. Accurate correlation energies are obtained using Full Configuration Interaction (FCI) and Full Configuration Interaction Quantum Monte Carlo (FCIQMC) calculations and the results are compared to Coupled Cluster and Density Matrix Renormalization Group (DMRG) energies. The analysis indicates the cobalt atom requires a larger number of one‐electron basis functions than fluorine and the use of localized molecular orbitals may facilitate calculations for the extended systems.
Based on DMRG and FCIQMC calculations, electron correlation effects in cobalt fluorides are studied by analyzing orbital entanglement and application of different one‐electron basis set sizes. The results may be leveraged in calculations of related, larger systems.
Abstract
The molecular cobalt fluorides CoF
2
, CoF
3
and CoF
4
are studied and compared by employing different basis sets as well as Quantum Information Theory (QIT) to investigate their correlation ...effects. These prototypical monomers may be systematically extended in size yielding a novel quasi 1‐dimensional, strongly correlated model system consisting of cobalt atoms bridged by oxygen atoms and fluorine termination on both ends. Accurate correlation energies are obtained using Full Configuration Interaction (FCI) and Full Configuration Interaction Quantum Monte Carlo (FCIQMC) calculations and the results are compared to Coupled Cluster and Density Matrix Renormalization Group (DMRG) energies. The analysis indicates the cobalt atom requires a larger number of one‐electron basis functions than fluorine and the use of localized molecular orbitals may facilitate calculations for the extended systems.
Understanding electron correlation is crucial for developing new concepts in electronic structure theory, especially for strongly correlated electrons. We compare and apply two different approaches ...to quantify correlation contributions of orbitals: Quantum Information Theory (QIT) based on a Density Matrix Renormalization Group (DMRG) calculation and the Method of Increments (MoI). Although both approaches define very different correlation measures, we show that they exhibit very similar patterns when being applied to a polyacetelene model system. These results suggest one may deduce from one to the other, allowing the MoI to leverage from QIT results by screening correlation contributions with a cheap (“sloppy”) DMRG with a reduced number of block states. Or the other way around, one may select the active space in DMRG from cheap one‐body MoI calculations.
Accurate treatment of electron correlation determines the quality of quantum chemical calculations. A systematic investigation in terms of the contributing orbitals can lead to new insights for new methods with improved computational scaling. Two different approaches to quantify correlation effects are compared, and ways to exploit their different computational cost are discussed.
Sustainable and climate-friendly space heating and cooling is of great importance for the energy transition. Compared to conventional energy sources, Aquifer Thermal Energy Storage (ATES) systems can ...significantly reduce greenhouse gas emissions from space heating and cooling. Hence, the objective of this study is to quantify the technical potential of shallow low-temperature ATES systems in terms of reclaimable energy in the city of Freiburg im Breisgau, Germany. Based on 3D heat transport modeling, heating and cooling power densities are determined for different ATES configurations located in an unconsolidated gravel aquifer of varying hydrogeological subsurface characteristics. High groundwater flow velocities of up to 13 m d
−1
cause high storage energy loss and thus limit power densities to a maximum of 3.2 W m
−2
. Nevertheless, comparison of these power densities with the existing thermal energy demands shows that ATES systems can achieve substantial heating and cooling supply rates. This is especially true for the cooling demand, for which a full supply by ATES is determined for 92% of all residential buildings in the study area. For ATES heating alone, potential greenhouse gas emission savings of up to about 70,000 tCO
2
eq a
−1
are calculated, which equals about 40% of the current greenhouse gas emissions caused by space and water heating in the study areas’ residential building stock. The modeling approach proposed in this study can also be applied in other regions with similar hydrogeological conditions to obtain estimations of local ATES supply rates and support city-scale energy planning.
Certain cultivars of maize show increased tolerance to water deficit conditions by maintenance of root growth. To better understand the molecular mechanisms related to this adaptation, nodal root ...growth zone samples were collected from the reference inbred line B73 and inbred line FR697, which exhibits a relatively greater ability to maintain root elongation under water deficits. Plants were grown under various water stress levels in both field and controlled environment settings. FR697-specific RNA-Seq datasets were generated and used for a de novo transcriptome assembly to characterize any genotype-specific genetic features. The assembly was aided by an Iso-Seq library of transcripts generated from various FR697 plant tissue samples. The Necklace pipeline was used to combine a Trinity de novo assembly along with a reference guided assembly and the Viridiplantae proteome to generate an annotated consensus "SuperTranscriptome" assembly of 47,915 transcripts with a N50 of 3152 bp in length. The results were compared by Blastn to maize reference genes, a Benchmarking Universal Single-Copy Orthologs (BUSCO) genome completeness report and compared with three maize reference genomes. The resultant 'SuperTranscriptome' was demonstrated to be of high-quality and will serve as an important reference for analysis of the maize nodal root transcriptomic response to environmental perturbations.
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