We investigate a spatial lattice model of a population employing dispersal to nearest and second-nearest neighbors, as well as long-distance dispersal across the landscape. The model is studied via stochastic spatial simulations, ordinary pair approximation, and triplet approximation. The latter method, which uses the probabilities of state configurations of contiguous blocks of three sites as its state variables, is demonstrated to be greatly superior to pair approximations for estimating spatial correlation information at various scales. Correlations between pairs of sites separated by arbitrary distances are estimated by constructing spatial Markov processes using the information from both approximations. These correlations demonstrate why pair approximation misses basic qualitative features of the model, such as decreasing population density as a large proportion of offspring are dropped on second-nearest neighbors, and why triplet approximation is able to include them. Analytical and numerical results show that, excluding long-distance dispersal, the initial growth rate of an invading population is maximized and the equilibrium population density is also roughly maximized when the population spreads its offspring evenly over nearest and second-nearest neighboring sites.
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http://dx.doi.org/10.1016/j.jtbi.2011.03.027 | DOI Listing |
J Comput Chem
January 2025
Department of Chemistry, University of Nevada Reno, Reno, Nevada, USA.
Hydrogen gas (H) can be produced via entirely solar-driven photocatalytic water splitting (PWS). A promising set of organic materials for facilitating PWS are the so-called inverted singlet-triplet, INVEST, materials. Inversion of the singlet (S) and triplet (T) energies reduces the population of triplet states, which are otherwise destructive under photocatalytic conditions.
View Article and Find Full Text PDFJ Chem Theory Comput
December 2024
Materials Science Division, Argonne National Laboratory, Lemont, Illinois 60439, United States.
We present a massively parallel GPU-accelerated implementation of the Bethe-Salpeter equation (BSE) for the calculation of the vertical excitation energies (VEEs) and optical absorption spectra of condensed and molecular systems, starting from single-particle eigenvalues and eigenvectors obtained with density functional theory. The algorithms adopted here circumvent the slowly converging sums over empty and occupied states and the inversion of large dielectric matrices through a density matrix perturbation theory approach and a low-rank decomposition of the screened Coulomb interaction, respectively. Further computational savings are achieved by exploiting the nearsightedness of the density matrix of semiconductors and insulators to reduce the number of screened Coulomb integrals.
View Article and Find Full Text PDFJ Chem Theory Comput
December 2024
Department of Chemistry, University of Copenhagen, Universitetsparken 5, DK-2100 Copenhagen Ø, Denmark.
This study evaluates the performance of doubles-corrected random phase approximation (RPA) and higher random phase approximation (HRPA) approaches in predicting nuclear magnetic resonance (NMR) coupling constants involving fluorine. Their performance is benchmarked against experimental data and compared with that of higher-level theoretical methods, specifically second-order polarization propagator (SOPPA) and SOPPA(CCSD). Additionally, we discuss their performance relative to density functional theory (DFT).
View Article and Find Full Text PDFJ Phys Chem Lett
December 2024
Institute of Physics, Lodz University of Technology, ul. Wolczanska 217/221, 93-005 Lodz, Poland.
We propose a novel approach to electron correlation for multireference systems. It is based on particle-hole (ph) and particle-particle (pp) theories in the second-order, developed in the random phase approximation (RPA) framework for multireference wave functions. We show a formal correspondence (duality), between contributions to the correlation energy in the ph and pp pictures.
View Article and Find Full Text PDFJ Phys Chem A
November 2024
Department of Chemistry, National Institute of Technology, Tiruchirappalli 620015, India.
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