Toward transferable interatomic van der Waals interactions without electrons: The role of multipole electrostatics and many-body dispersion

We estimate polarizabilities of atoms in molecules without electron density, using a Voronoi tesselation approach instead of conventional density partitioning schemes. The resulting atomic dispersion coefficients are calculated, as well as many-body dispersion effects on intermolecular potential energies. We also estimate contributions from multipole electrostatics and compare them to dispersion. We assess the performance of the resulting intermolecular interaction model from dispersion and electrostatics for more than 1,300 neutral and charged, small organic molecular dimers. Applications to water clusters, the benzene crystal, the anti-cancer drug ellipticine---intercalated between two Watson-Crick DNA base pairs, as well as six macro-molecular host-guest complexes highlight the potential of this method and help to identify points of future improvement. The mean absolute error made by the combination of static electrostatics with many-body dispersion reduces at larger distances, while it plateaus for two-body dispersion, in conflict with the common assumption that the simple $1/R^6$ correction will yield proper dissociative tails. Overall, the method achieves an accuracy well within conventional molecular force fields while exhibiting a simple parametrization protocol.Comment: 13 pages, 8 figure

Investigating missing persons: learning from interviews with families

Based on novel research with families of missing persons, this article outlines important insights into the needs of families and the search related opportunities they present for targeted police investigative and search activities. The importance of empathetic and clear communication and liaison pathways between police and families are discussed along with good practice for police-family partnership working. The consequences of breakdowns in communications are also highlighted. Penny Woolnough is a Registered Forensic Psychologist and Lecturer in Forensic Psychology at Abertay University. She was previously Senior Research Officer for Grampian Police/Police Scotland for 14 years and is a pioneer of behavioral profiling for police-led missing person investigations. Olivia Stevenson is Acting Head of Public Policy at UCL and is an Honorary Human Geography Research Fellow at the University of Glasgow. Hester Parr is principle investigator for the ESRC-funded project ‘Geographies of Missing People: processes, experiences, responses’ at Glasgow University on which this article is based

Alchemical normal modes unify chemical space

In silico design of new molecules and materials with desirable quantum properties by high-throughput screening is a major challenge due to the high dimensionality of chemical space. To facilitate its navigation, we present a unification of coordinate and composition space in terms of alchemical normal modes (ANMs) which result from second order perturbation theory. ANMs assume a predominantly smooth nature of chemical space and form a basis in which new compounds can be expanded and identified. We showcase the use of ANMs for the energetics of the iso-electronic series of diatomics with 14 electrons, BN doped benzene derivatives (C$_{6-2x}$(BN)$_{x}$H$_6$ with $x = 0, 1, 2, 3$), predictions for over 1.8 million BN doped coronene derivatives, and genetic energy optimizations in the entire BN doped coronene space. Using Ge lattice scans as reference, the applicability ANMs across the periodic table is demonstrated for III-V and IV-IV-semiconductors Si, Sn, SiGe, SnGe, SiSn, as well as AlP, AlAs, AlSb, GaP, GaAs, GaSb, InP, InAs, and InSb. Analysis of our results indicates simple qualitative structure property rules for estimating energetic rankings among isomers. Useful quantitative estimates can also be obtained when few atoms are changed to neighboring or lower lying elements in the periodic table. The quality of the predictions often increases with the symmetry of system chosen as reference due to cancellation of odd order terms. Rooted in perturbation theory the ANM approach promises to generally enable unbiased compound exploration campaigns at reduced computational cost

Scrambling and Gate Effects in Realistic Quantum Dots

We evaluate the magnitude of two important mesoscopic effects using a realistic model of typical quantum dots. ``Scrambling'' and ``gate effect'' are defined as the change in the single-particle spectrum due to added electrons or gate-induced shape deformation, respectively. These two effects are investigated systematically in both the self-consistent Kohn-Sham (KS) theory and a Fermi liquid-like Strutinsky approach. We find that the genuine scrambling effect is small because the potential here is smooth. In the KS theory, a key point is the implicit inclusion of residual interactions in the spectrum; these dominate and make scrambling appear larger. Finally, the gate effect is comparable in the two cases and, while small, is able to cause gate-induced spin transitions.Comment: 5 pages, 3 figure

Spin and Conductance-Peak-Spacing Distributions in Large Quantum Dots: A Density Functional Theory Study

We use spin-density-functional theory to study the spacing between conductance peaks and the ground-state spin of 2D model quantum dots with up to 200 electrons. Distributions for different ranges of electron number are obtained in both symmetric and asymmetric potentials. The even/odd effect is pronounced for small symmetric dots but vanishes for large asymmetric ones, suggesting substantially stronger interaction effects than expected. The fraction of high-spin ground states is remarkably large.Comment: 4 pages, 3 figure

Aquifer thermal energy storage: An attempt to counter free thermal convection

This is the published version. Copyright 1983 American Geophysical UnionIn previous Aquifer Thermal Energy Storage (ATES) experiments, appreciable free thermal convection was observed. In an attempt to counter the detrimental effects of convection, a dual recovery well system was constructed at the Mobile site and a third injection-storage-recovery cycle performed. Using a partially penetrating well, cycle 3-3 injection began on April 7, 1982. A total of 56,680 m3 of 79°C water were injected. After 57 days of storage, production began with a dual recovery well system. Due to the dominating effect of nonhomogeneities, the dual well system did not work particularly well, and a recovery factor of 0.42 was achieved. The degree of aquifer heterogeneity at the location of the present experiments was not apparent during previous experiments at a location only 109 m away, although pumping tests indicated similar values of transmissivity. Therefore aquifers with the same transmissivity can behave quite differently in a thermal sense. Heat conduction to the upper aquitard was a major energy loss mechanism. Water sample analyses indicated that there were no important changes in the chemical constituents during the third set of experiments. There was a 19% increase in total dissolved solids. At the end of injection, the land surface near the injection well had risen 1.39 cm with respect to bench marks located 70 m away

A simple and surprisingly accurate approach to the chemical bond obtained from dimensional scaling

We present a new dimensional scaling transformation of the Schrodinger equation for the two electron bond. This yields, for the first time, a good description of the two electron bond via D-scaling. There also emerges, in the large-D limit, an intuitively appealing semiclassical picture, akin to a molecular model proposed by Niels Bohr in 1913. In this limit, the electrons are confined to specific orbits in the scaled space, yet the uncertainty principle is maintained because the scaling leaves invariant the position-momentum commutator. A first-order perturbation correction, proportional to 1/D, substantially improves the agreement with the exact ground state potential energy curve. The present treatment is very simple mathematically, yet provides a strikingly accurate description of the potential energy curves for the lowest singlet, triplet and excited states of H_2. We find the modified D-scaling method also gives good results for other molecules. It can be combined advantageously with Hartree-Fock and other conventional methods.Comment: 4 pages, 5 figures, to appear in Phys. Rev. Letter