Phonon Lifetimes Throughout the Brillouin Zone at Elevated Temperatures from Experiment and ab initio

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The spin waves in single crystals of the layered van der Waals antiferromagnet CoPS3 have been measured using inelastic neutron scattering. The data show four distinct spin wave branches with large (>14 meV) energy gaps at the Brillouin zone center indicat ...

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Dynamical potentials appear in many advanced electronic-structure methods, including self-energies from many-body perturbation theory, dynamical mean-field theory, electronic-transport formulations, and many embedding approaches. Here, we propose a novel t ...

Phonon Lifetimes Throughout the Brillouin Zone at Elevated Temperatures from Experiment and ab initio

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Topological photonic transport in disordered scattering networks

Predicting protein interactions using geometric deep learning on protein surfaces

Investigating the intra-molecular and inter-molecular effects of post-translational modifications on intrinsically disordered protein regions and structured protein regions

Eight-vertex criticality in the interacting Kitaev chain

Gyrokinetic simulation of short wavelength ion temperature gradient instabilities in the ADITYA-U tokamak

Advancing Computational Chemistry with Stochastic and Artificial Intelligence Approaches

Nanomechanical Modeling of the Bending Response of Silicon Nanowires

Permeability sets the linear path instability of buoyancy-driven disks

Imaging and controlling coherent phonon wave packets in single graphene nanoribbons

De novo designed proteins: a study in engineering novel folds and functions

Many-body screening effects in liquid water

Systems and methods for de novo design of protein interactions with learned surface fingerprints

Optical manipulation of plasmonic nanoparticles: Applications in surface chemistry and nano-optics

Confirming the high pressure phase diagram of the Shastry-Sutherland model

Computational Studies for the Design of Metalloenzyme Mimics

Spin wave spectra of single crystal CoPS3

Wigner Gaussian dynamics: Simulating the anharmonic and quantum ionic motion

A Geometric Transformer for Structural Biology: Development and Applications of the Protein Structure Transformer

Exploring the interplay of molecular pattern and valency for selective interactions at the bio-interface

Unified Green's function approach for spectral and thermodynamic properties from algorithmic inversion of dynamical potentials