162,060 research outputs found
A unified electrostatic and cavitation model for first-principles molecular dynamics in solution
No full textThe electrostatic continuum solvent model developed by [Fattebert and Gygi J. Comput. Chem. 23, 662 (2002); Int. J. Quantum Chem. 93, 139 (2003)] is combined with a first-principles formulation of the cavitation energy based on a natural quantum-mechanical definition for the surface of a solute. Despite its simplicity, the cavitation contribution calculated by this approach is found to be in remarkable agreement with that obtained by more complex algorithms relying on a large set of parameters. Our model allows for very efficient Car-Parrinello simulations of finite or extended systems in solution and demonstrates a level of accuracy as good as that of established quantum-chemistry continuum solvent methods. We apply this approach to the study of tetracyanoethylene dimers in dichloromethane, providing valuable structural and dynamical insights on the dimerization phenomenon
Workshop report. Linear-Scaling Ab Initio Calculations: Applications and Future Directions
No full textThe study of properties and of processes in materials, frequently hinges upon understanding phenomena which originate at the atomic level. In such cases the accurate description of the interactions between large numbers of atoms is critical and in turn requires the accurate description of the electrons which play a crucial role in the bonding of atoms into molecules, surfaces and solids. This can only be achieved by solving the equations of quantum mechanics. These
equations are too complicated to solve exactly; however their solutions can be approximated by computational techniques. The most accurate ? but also most computationally demanding ? are the “ab initio” techniques which do not use any empirical adjustable parameters. Amongst them, the Density Functional Theory (DFT) formulation of quantum mechanics stands out as an excellent compromise between accuracy and computational efficiency. However, the applicability of ab initio techniques is severely limited by poor scaling: the computational effort needed to perform an ab initio calculation increases with (at least) the third power of the number of atoms, N. This cubic-scaling bottleneck limits the number of atoms we can study to a few hundred at most, even on parallel supercomputers. To overcome this length-scale limitation, a number of researchers worldwide have been pioneering the development of a novel class of ab initio methods with linear-scaling or “Order N” (O(N)) computational cost which nevertheless retain the same high level of accuracy as the conventional approaches. While physically motivated, such methods have proved particularly hard to develop as they introduce highly non-trivial localisation constraints. Nevertheless, many major obstacles have been overcome and a number of O(N)
methods (SIESTA, CONQUEST, ONETEP, etc.) for ground state DFT calculations on systems with a gap (e.g. molecules, semiconductors and insulators) are now available and have reached a state of maturity that allows them to be used to study ”real” materials. The particular focus of this workshop is therefore to look forward to what can be achieved in the next few years. Our aim is twofold: (1) As O(N) methods are currently extending the applicability of DFT calculations
to problems involving biomolecules and nanostructures they are leading to completely new levels of understanding of these systems. This CECAM meeting will give us the opportunity to make an appraisal of such large-scale simulations and their potential to connect more directly to experiments. (2) We also want to examine the options for extending linear-scaling to problems that cannot be treated by ground-state DFT but require other, more complex approaches. These include methods for treating metallic systems, excited states and wavefunction-based theories for including electronic correlation. Finding ways to transform these methods to linear-scaling
cost, and hence extent their applicability to the nano-scale, is the next big challenge that the community of developers of large-scale electronic structure methods is beginning to face. We
hope that this workshop will stimulate these major new O(N) methodological developments by bringing together the leading groups in the development of O(N) DFT methods with the leading
groups in the development of metal and excited-state or wavefunction-based methods. Strong emphasis during the workshop will be given to discussion in order to promote the exchange
of ideas between different communities (Physics, Chemistry, Materials Science, Biochemistry) which are all interested in large-scale applications with ab initio accuracy but are approaching
them from different perspectives
[Report to Chief J. E. Curry, by an unknown author #1]
No full textReport to Chief J. E. Curry, by an unknown author. The report contains a list of officers who gave depositions to the United States Attorney
[Report to Chief J. E. Curry, by an unknown author #2]
No full textReport to Chief J. E. Curry, by an unknown author. The report contains a list of officers who gave depositions to the United States Attorney
Trading fear for food in the Anthropocene: How ungulates cope with human disturbance in a multi-use, suburban ecosystem
No full textResource distribution, predation risk and disturbance in space and time can affect how animals use their environment. To date few studies have assessed the spatiotemporal trade-off between resource acquisition and avoidance of risks and human disturbance in small protected areas embedded in an urban matrix. A better understanding of the forage-safety trade-off in urban protected areas (UPA) is key to the design of evidence based approaches to deal with the ever-increasing human-wildlife impacts typical of UPA. Herein, we analyzed camera trap data to evaluate how two ungulate species trade fear for food in a 60 km(2) human-dominated UPA without natural predators. We found that wild boar (Sus scrofa) were predominantly active at night, while roe deer (Capreolus capreolus) showed a typical bimodal crepuscular activity pattern. Occupancy analysis indicated that deciduous forest and the presence of high seats for hunting played an important role in determining the space use of wild boar. For roe deer, we found indications that the presence of forest influenced space use, although the null model was retained among the top ranked models. Our results confirm that wild boar and roe deer are able to thrive in heavily human dominated landscapes characterized by intensive recreational use and hunting, such as protected areas embedded in an urban matrix. (c) 2020 Elsevier B.V. All rights reserved.This work makes use of data and/or infrastructure provided by INBO and funded by Research Foundation - Flanders (FWO) as part of the Belgian contribution to LifeWatch. JW is funded by a BOF-mandate at Hasselt University. We are grateful to ANB, Regionaal Landschap Kempen & Maasland, the municipalities of As, Dilsen-Stokkem, Lanaken, Maasmechelen and Zutendaal, the tourist offices of NPHK, hunters and residents to allow us to place camera traps on their property. Further, we thank all students and volunteers that aided in the field or processed and annotated pictures. Finally, we appreciate the insightful feedback we received from the two reviewers that commented on this manuscript.Wevers, J (corresponding author), Hasselt Univ, Ctr Environm Sci, B-3590 Diepenbeek, Belgium.
[email protected]; [email protected]; [email protected]; [email protected]; [email protected]
A unified electrostatic and cavitation model for first-principles molecular dynamics in solution
No full textThe electrostatic continuum solvent model developed by [Fattebert and Gygi J. Comput. Chem. 23, 662 (2002); Int. J. Quantum Chem. 93, 139 (2003)] is combined with a first-principles formulation of the cavitation energy based on a natural quantum-mechanical definition for the surface of a solute. Despite its simplicity, the cavitation contribution calculated by this approach is found to be in remarkable agreement with that obtained by more complex algorithms relying on a large set of parameters. Our model allows for very efficient Car-Parrinello simulations of finite or extended systems in solution and demonstrates a level of accuracy as good as that of established quantum-chemistry continuum solvent methods. We apply this approach to the study of tetracyanoethylene dimers in dichloromethane, providing valuable structural and dynamical insights on the dimerization phenomenon. (c) 2006 American Institute of Physics.THEO
Murder on the mountain: author talk with Peter J. Wosh
No full textAuthor talk by Peter J. Wosh on May 5th, 2022, on his book, "Murder on the Mountain: crime, passion, and punishment in gilded age New Jersey.
Mr. Melvin J. Collier, RWWL AUC, June 2011
No full textThis video is a conversation with Mr. Melvin J. Collier. Mr. Collier talks about his book, "From Mississippi to Africa: A Journey of Discovery". Daniel Le, AUC Woodruff Library, is the interviewer
Little owls in big landscapes: Informing conservation using multi-level resource selection functions
No full textHabitat models are fundamental tools for designing evidence-based conservation measures, particularly for locating sites with high potential for promoting a species’ recolonisation and occupancy. However, it remains challenging to respond to both the need for large-scale general rules, and for fine-scale information concurrently. Multi-level habitat models provide all-in-one surfaces that explicitly account for conditional dependencies among single-level selection probabilities. We integrated occurrence data obtained from citizen-science species observation data with radio-tracking data to develop multi-level resource selection functions for the little owl (Athene noctua), a species of conservation concern in Central Europe. The results of our habitat selection analyses confirmed that suitable little owl habitat is located in widely open agricultural landscapes that often exist in the vicinity of human settlements. We mapped habitats at fine resolution (40 × 40 m) over an area covering 77,313 km2 in Switzerland and Baden-Württemberg, Germany. We validated the models with external out-of-sample data, and we demonstrated good predictive ability and transferability over the broad landscape. Overall, a fifth of the modelled landscape was estimated to be suitable for little owls. Habitat suitability scores in Switzerland were generally lower than in Baden-Württemberg due to higher elevation, fewer orchards, and more forest patches. Extant populations currently occupy c. 15% of the potential suitable habitats in Baden-Württemberg, and 2% in Switzerland, suggesting that considerable space for recolonisation is available. However, while Baden-Württemberg offers vast open landscapes, lowlands in Switzerland show narrow swaths of habitat along valleys and lakes. We showed that the simultaneous integration of different levels of habitat selection behaviour into a multi-level habitat suitability map creates a promising tool for conservation planning of endangered species over large geographical areas. Our multi-level model allowed for identification of both large-scale habitat suitability patterns to develop conservation strategies, and fine-scale clusters of high quality habitats where conservation measures can be applied at once, thereby increasing relevance of such all-in-one habitat maps for policy makers, wildlife managers and conservations practitioners alike
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