89 research outputs found
Evaluation of New Density Functional with Account of van der Waals Forces by Use of Experimental H2 Physisorption Data on Cu(111)
Detailed experimental data for physisorption potential-energy curves of H2 on
low-indexed faces of Cu challenge theory. Recently, density-functional theory
has been developed to also account for nonlocal correlation effects, including
van der Waals forces. We show that one functional, denoted vdW-DF2, gives a
potential-energy curve promisingly close to the experiment-derived
physisorptionenergy curve. The comparison also gives indications for further
improvements of the functionals
Quantum-chemical calculations of dye-sensitized semiconductor nanocrystals
Quantum chemical calculations providing detailed information of dye-sensitized semiconductor nanocrystals are presented. The calculations are used to elucidate both structural and electronic properties of photoelectrochemical devices, such as environmentally friendly Dye-Sensitized Solar Cells (DSSCs), at the molecular level. Quantum chemical calculations have recently been performed on both organic and organometallic dye molecules attached to titanium dioxide (TiO2) nanocrystals via different anchor and spacer groups. Strategies to make accurate quantum chemical calculations, e.g. at the DFT level of theory, on increasingly realistic models of such dye-sensitized semiconductor interfaces are presented. The ability of different anchor and spacer groups to act as mediators of ultrafast photo-induced electron injection from the dye molecules into the semiconductor nanocrystals is, in particular, discussed in terms of calculated electronic coupling strengths, and direct comparisons with experimental information are made whenever possible. Progress in the development of multi-scale simulation techniques using so called reactive force fields is illustrated for dye-sensitized solar cell systems
Tractable non-local correlation density functionals for flat surfaces and slabs
A systematic approach for the construction of a density functional for van
der Waals interactions that also accounts for saturation effects is described,
i.e. one that is applicable at short distances. A very efficient method to
calculate the resulting expressions in the case of flat surfaces, a method
leading to an order reduction in computational complexity, is presented.
Results for the interaction of two parallel jellium slabs are shown to agree
with those of a recent RPA calculation (J.F. Dobson and J. Wang, Phys. Rev.
Lett. 82, 2123 1999). The method is easy to use; its input consists of the
electron density of the system, and we show that it can be successfully
approximated by the electron densities of the interacting fragments. Results
for the surface correlation energy of jellium compare very well with those of
other studies. The correlation-interaction energy between two parallel jellia
is calculated for all separations d, and substantial saturation effects are
predicted.Comment: 10 pages, 6 figure
Quantum-chemical calculations of dye-sensitized semiconductor nanocrystals
Quantum chemical calculations providing detailed information of dye-sensitized semiconductor nanocrystals are presented. The calculations are used to elucidate both structural and electronic properties of photoelectrochemical devices, such as environmentally friendly Dye-Sensitized Solar Cells (DSSCs), at the molecular level. Quantum chemical calculations have recently been performed on both organic and organometallic dye molecules attached to titanium dioxide (TiO2) nanocrystals via different anchor and spacer groups. Strategies to make accurate quantum chemical calculations, e.g. at the DFT level of theory, on increasingly realistic models of such dye-sensitized semiconductor interfaces are presented. The ability of different anchor and spacer groups to act as mediators of ultrafast photo-induced electron injection from the dye molecules into the semiconductor nanocrystals is, in particular, discussed in terms of calculated electronic coupling strengths, and direct comparisons with experimental information are made whenever possible. Progress in the development of multi-scale simulation techniques using so called reactive force fields is illustrated for dye-sensitized solar cell systems
Benchmarking van der Waals Density Functionals with Experimental Data: Potential Energy Curves for H2 Molecules on Cu(111), (100), and (110) Surfaces
Detailed physisorption data from experiment for the H_2 molecule on low-index
Cu surfaces challenge theory. Recently, density-functional theory (DFT) has
been developed to account for nonlocal correlation effects, including van der
Waals (dispersion) forces. We show that the functional vdW-DF2 gives a
potential-energy curve, potential-well energy levels, and difference in lateral
corrugation promisingly close to the results obtained by resonant elastic
backscattering-diffraction experiments. The backscattering barrier is found
selective for choice of exchange-functional approximation. Further, the DFT-D3
and TS-vdW corrections to traditional DFT formulations are also benchmarked,
and deviations are analyzed.Comment: 15 pages, 9 figure
The violent youth of bright and massive cluster galaxies and their maturation over 7 billion years
In this study, we investigate the formation and evolution mechanisms of the brightest cluster galaxies (BCGs) over cosmic time. At high redshift (z ∼ 0.9), we selected BCGs and most massive cluster galaxies (MMCGs) from the Cl1604 supercluster and compared them to low-redshift (z ∼ 0.1) counterparts drawn from the MCXC meta-catalogue, supplemented by Sloan Digital Sky Survey imaging and spectroscopy. We observed striking differences in the morphological, colour, spectral, and stellar mass properties of the BCGs/MMCGs in the two samples. High-redshift BCGs/MMCGs were, in many cases, star-forming, late-type galaxies, with blue broad-band colours, properties largely absent amongst the low-redshift BCGs/MMCGs. The stellar mass of BCGs was found to increase by an average factor of 2.51 ± 0.71 from z ∼ 0.9 to z ∼ 0.1. Through this and other comparisons, we conclude that a combination of major merging (mainly wet or mixed) and in situ star formation are the main mechanisms which build stellar mass in BCGs/MMCGs. The stellar mass growth of the BCGs/MMCGs also appears to grow in lockstep with both the stellar baryonic and total mass of the cluster. Additionally, BCGs/MMCGs were found to grow in size, on average, a factor of ∼3, while their average Sérsic index increased by ∼0.45 from z ∼ 0.9 to z ∼ 0.1, also supporting a scenario involving major merging, though some adiabatic expansion is required. These observational results are compared to both models and simulations to further explore the implications on processes which shape and evolve BCGs/MMCGs over the past ∼7 Gyr
Scandinavian society for the study of diabetes Abstracts Seventh Meeting
Peer Reviewedhttp://deepblue.lib.umich.edu/bitstream/2027.42/46039/1/125_2005_Article_BF01219478.pd
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