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A new algorithm to solve the Time Dependent Density Functional Theory (TDDFT) equations in the space of the density fitting auxiliary basis set has been developed and implemented. The method extracts the spectrum from the imaginary part of the polarizability at any given photon energy, avoiding the bottleneck of Davidson diagonalization. The original idea which made the present scheme very efficient consists in the simplification of the double sum over occupied-virtual pairs in the definition of the dielectric susceptibility, allowing an easy calculation of such matrix as a linear combination of constant matrices with photon energy dependent coefficients. The method has been applied to very different systems in nature and size (from H2 to [Au147](-)). In all cases, the maximum deviations found for the excitation energies with respect to the Amsterdam density functional code are below 0.2 eV. The new algorithm has the merit not only to calculate the spectrum at whichever photon energy but also to allow a deep analysis of the results, in terms of transition contribution maps, Jacob plasmon scaling factor, and induced density analysis, which have been all implemented.
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http://dx.doi.org/10.1063/1.4923368 | DOI Listing |
Hum Brain Mapp
December 2024
Department of Psychology, Northeastern University, Boston, Massachusetts, USA.
Diffusion-weighted imaging (DWI) has been frequently used to examine age-related deterioration of white matter microstructure and its relationship to cognitive decline. However, typical tensor-based analytical approaches are often difficult to interpret due to the challenge of decomposing and (mis)interpreting the impact of crossing fibers within a voxel. We hypothesized that a novel analytical approach capable of resolving fiber-specific changes within each voxel (i.
View Article and Find Full Text PDFFront Immunol
December 2024
Department of Gastrointestinal Surgery, Huadu District People's Hospital, Guangzhou, China.
Gut immunity is essential for maintaining intestinal health. Recent studies have identified that intracellular liquid-liquid phase separation (LLPS) may play a significant role in regulating gut immunity, however, the underlying mechanisms remain unclear. LLPS refers to droplet condensates formed through intracellular molecular interactions, which are crucial for the formation of membraneless organelles and biomolecules.
View Article and Find Full Text PDFFront Neural Circuits
December 2024
Department of Physiology, Yokohama City University Graduate School of Medicine, Yokohama, Japan.
[This corrects the article DOI: 10.3389/fncir.2024.
View Article and Find Full Text PDFJ Phys Chem C Nanomater Interfaces
December 2024
Instituto IMDEA Nanociencia, Calle Faraday 9, 28049 Madrid, Spain.
Graphene adsorbed on Ru(0001) has been widely used as a template for adsorbing and isolating molecules, assembling organic-molecule structures with desired geometric and electronic properties and even inducing chemical reactions that are challenging to achieve in the gas phase. To fully exploit the potential of this substrate, for example, by being able to tune a graphene-based catalyst to perform optimally under specific conditions, it is crucial to understand the factors and mechanisms governing the molecule-substrate interaction. To contribute to this effort, we have conducted a combined experimental and theoretical study of the adsorption of cyanomethyl radicals (-CHCN) on this substrate below room temperature by performing scanning tunneling microscopy experiments and density functional theory simulations.
View Article and Find Full Text PDFACS Earth Space Chem
December 2024
University of Iowa, Iowa City, Iowa state 52242, United States.
Environmental films form when airborne particles and molecular species adsorb on solid surfaces. Recent studies have characterized these films but overlook how collection methods and host-surface character (orientation, chemical functionality, or height) change the deposition process. In this work, environmental films are collected at a rural location on gold and silicon surfaces (water contact angles of ca.
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