We present an inhomogeneous dynamical mean field theory (I-DMFT) that is suitable to investigate electron-lattice interactions in non-translationally invariant and/or inhomogeneous systems. The presented approach, whose only assumption is that of a local, site-dependent self-energy, recovers both the exact solution of an electron for a generic random tight-binding Hamiltonian in the non-interacting limit and the DMFT solution for the small polaron problem in translationally invariant systems. To illustrate its full capabilities, we use I-DMFT to study the effects of defects embedded on a two-dimensional surface. The computed maps of the local density of states reveal Friedel oscillations, whose periodicity is determined by the polaron mass. This can be of direct relevance for the interpretation of scanning-tunneling microscopy experiments on systems with sizable electron-lattice interactions. Overall, the easy numerical implementation of the method, yet full self-consistency, allows one to study problems in real-space that were previously difficult to access.
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http://dx.doi.org/10.1088/1361-648X/aae619 | DOI Listing |
Phys Rev Lett
December 2024
Institut für Theoretische Physik, Hardenbergstraße 36, Technische Universität Berlin, D-10623 Berlin, Germany.
Heterogeneity is ubiquitous in biological and synthetic active matter systems that are inherently out of equilibrium. Typically, such active mixtures involve not only conservative interactions between the constituents but also nonreciprocal couplings, whose full consequences for the collective behavior still remain elusive. Here, we study a minimal active nonreciprocal mixture with both symmetric isotropic and nonreciprocal polar interactions.
View Article and Find Full Text PDFPhys Chem Chem Phys
January 2025
Center for Nanoscience and Sustainable Technologies (CNATS), Universidad Pablo de Olavide, 41013 Seville, Spain.
The proton bond is a pivotal chemical motif in many areas of science and technology. Its quantum chemical description is remarkably challenged by nuclear and charge delocalization effects and the fluxional perturbation that it induces on molecular substrates. This work seeks insights into proton bonding at sub-kelvin temperatures.
View Article and Find Full Text PDFJ Phys Chem B
December 2024
Theoretical and Computational Biophysics Group, NIH Center for Macromolecular Modeling and Visualization, Beckman Institute for Advanced Science and Technology, University of Illinois Urbana─Champaign, Urbana, Illinois 61801-3028, United States.
Diffusion of mobile charge carriers, such as ferredoxin and plastocyanin, often constitutes a rate-determining step in photosynthetic energy conversion. The diffusion time scales typically exceed that of other primary bioenergetic processes and remain beyond the reach of direct simulation at the molecular level. We characterize the diffusive kinetics of ferredoxin and plastocyanin upon the photosystem I-rich domain of , the most abundant phototroph on Earth by mass.
View Article and Find Full Text PDFArXiv
December 2024
Center for Biomedical Imaging, Department of Radiology, NYU Grossman School of Medicine, New York, NY, USA.
We developed a new sodium magnetic resonance fingerprinting (Na MRF) method for the simultaneous mapping of and sodium density with built-in (radiofrequency transmission inhomogeneities) and corrections (frequency offsets). We based our Na MRF implementation on a 3D FLORET sequence with 23 radiofrequency pulses. To capture the complex spin dynamics of the Na nucleus, the fingerprint dictionary was simulated using the irreducible spherical tensor operators formalism.
View Article and Find Full Text PDFbioRxiv
December 2024
Laboratory of Soft and Living Materials, Department of Physics, Indian Institute of Technology Gandhinagar, Palaj, Gandhinagar, Gujarat - 382055, India.
Active enzymes during catalyzing chemical reactions, have been found to generate significant mechanical fluctuations, which can influence the dynamics of their surroundings. These phenomena open new avenues for controlling mass transport in complex and dynamically inhomogeneous environments through localized chemical reactions. To explore this potential, we studied the uptake of transferrin molecules in retinal pigment epithelium (RPE) cells via clathrin-mediated endocytosis.
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