Linear-response time-dependent density functional theory (LR-TDDFT) simulations of disordered extended systems require averaging over different snapshots of ion configurations to minimize finite size effects due to the snapshot-dependence of the electronic density response function and related properties. We present a consistent scheme for the computation of the macroscopic Kohn-Sham (KS) density response function connecting an average over snapshot values of charge density perturbations to the averaged values of KS potential variations. This allows us to formulate the LR-TDDFT within the adiabatic (static) approximation for the exchange-correlation (XC) kernel for disordered systems, where the static XC kernel is computed using the direct perturbation method [Moldabekov et al., J. Chem. Theory Comput. 19, 1286 (2023)]. The presented approach allows one to compute the macroscopic dynamic density response function as well as the dielectric function with a static XC kernel generated for any available XC functional. The application of the developed workflow is demonstrated for the example of warm dense hydrogen. The presented approach is applicable for various types of extended disordered systems, such as warm dense matter, liquid metals, and dense plasmas.
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Chembiochem
January 2025
Institute for Drug Discovery, University of Leipzig, Brüderstr. 34, 04103, Leipzig, Germany.
Recent advances in computational methods like AlphaFold have transformed structural biology, enabling accurate modeling of protein complexes and driving applications in drug discovery and protein engineering. However, predicting the structure of systems involving weak, transient, or dynamic interactions, or of complexes with disordered regions, remains challenging. Nuclear Magnetic Resonance (NMR) spectroscopy offers atomic-level insights into biomolecular complexes, even in weakly interacting and dynamic systems.
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Department of Gastroenterology, Hepatology, Feeding Disorders and Paediatrics, The Children's Memorial Health Institute, Warsaw, Poland.
Since the beginning of the COVID-19 pandemic in 2020, the safety of those with compromised immune systems and chronic disease has been of particular concern for health care providers. Inflammatory bowel diseases (IBD) are chronic, incurable conditions of digestive system with unknown aetiology, but one of the causes is disordered immune response. Medical therapies most frequently used in IBD are immune suppressing or modifying with the rising use of biologic treatment.
View Article and Find Full Text PDFPhys Chem Chem Phys
January 2025
Department of Chemical Engineering, Indian Institute of Technology Gandhinagar, India.
Self-assembly of nanoparticles (NPs) in solution has garnered tremendous attention among researchers because of their electrical, chemical, and optoelectronic properties at the macroscale with potential applications in bio-imaging, bio-medicine, and therapeutics. Control of size, shape, and composition at the nanoscale is important in tuning the material's bulk properties. The grafting of NPs with polymers enables us to tune such bulk material properties at the nano level by controlling their assemblies, especially in solutions.
View Article and Find Full Text PDFProc Natl Acad Sci U S A
January 2025
State Key Laboratory of Superhard Materials, College of Physics, Jilin University, Changchun 130012, China.
The abrupt drop of resistance to zero at a critical temperature is a key signature of the current paradigm of the metal-superconductor transition. However, the emergence of an intermediate bosonic insulating state characterized by a resistance peak preceding the onset of the superconducting transition has challenged this traditional understanding. Notably, this phenomenon has been predominantly observed in disordered or chemically doped low-dimensional systems, raising intriguing questions about the generality of the effect and its underlying fundamental physics.
View Article and Find Full Text PDFNat Commun
January 2025
Department of Chemistry, Columbia University, New York, NY, USA.
Among expanding discoveries of quantum phases in moiré superlattices, correlated insulators stand out as both the most stable and most commonly observed. Despite the central importance of these states in moiré physics, little is known about their underlying nature. Here, we use pump-probe spectroscopy to show distinct time-domain signatures of correlated insulators at fillings of one (ν = -1) and two (ν = -2) holes per moiré unit cell in the angle-aligned WSe/WS system.
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