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Point defects exist widely in engineering materials and are known to scatter vibrational modes to reduce thermal conductivity. The Klemens description of point defect scattering is the most prolific analytical model for this effect. This…

The equation of state (EOS) of materials at warm dense conditions poses significant challenges to both theory and experiment. We report a combined computational, modeling, and experimental investigation leveraging new theoretical and…

Electron microscopy techniques such as electron energy-loss spectroscopy (EELS) facilitate the spatio-spectral characterization of plasmonic nanostructures. In this work, a time-dependent perspective is presented, which significantly…

We present a computational protocol, based on density matrix perturbation theory, to obtain non-adiabatic, frequency-dependent electron-phonon self-energies for molecules and solids. Our approach enables the evaluation of electron-phonon…

We propose a composite layered structure for tunable, low-loss plasmon resonances, which con- sists of a noble-metal thin film coated in graphene and supported on a hexagonal boron nitride (hBN) substrate. We calculate electron energy loss…

The optical properties of defects in solids produce rich physics, from gemstone coloration to single-photon emission for quantum networks. Essential to describing optical transitions is electron-phonon coupling, which can be predicted from…

Vibrations in materials and nanostructures at sufficiently high temperatures result in anharmonic atomic displacements, which leads to new phenomena such as thermal expansion and multiphonon scattering processes, with a profound impact on…

We investigate the dynamics of an electron coupled to dispersionless optical phonons in the Holstein model, at high temperatures. The dynamics is conventionally believed to be diffusive, as the electron is repeatedly scattered by optical…

We have developed and implemented a self-consistent density functional method using standard norm-conserving pseudopotentials and a flexible, numerical LCAO basis set, which includes multiple-zeta and polarization orbitals. Exchange and…

Strong nanoscale light-matter interaction is often accompanied by ultra-confined photonic modes and large momentum polaritons existing far beyond the light cone. A direct probe of such phenomena is difficult due to the momentum mismatch of…

Compressed sensing algorithms are used to decrease electron microscope scan time and electron beam exposure with minimal information loss. Following successful applications of deep learning to compressed sensing, we have developed a…

Quantum simulation offers a route to study open-system molecular dynamics in non-perturbative regimes by programming the interactions among electronic, vibrational, and environmental degrees of freedom on similar energy scales. Trapped-ion…

The fragmentation of molecular cations following inner-shell decay processes in molecules containing heavy elements underpins the x-ray damage effects observed in x-ray scattering measurements of biological and chemical materials, as well…

We explore the possibility for the reconstruction of the generative physical models describing interactions between atomic units in solids from observational electron microscopy data. Here, scanning transmission electron microscopy (STEM)…

We present a method for total energy minimizations and molecular dynamics simulations based either on tight-binding or on Kohn-Sham hamiltonians. The method leads to an algorithm whose computational cost scales linearly with the system…

In this article we present a novel semi-analytical approach to calculate first-order electron-vibration coupling constants within the framework of density functional theory. It combines analytical expressions for the first-order derivative…

Transmission electron microscopy (TEM) is carried out in vacuum to minimize the interaction of the imaging electrons with gas molecules while passing through the microscope column. Nevertheless, in typical devices, the pressure remains at…

Computationally inexpensive approximations describing electron-phonon scattering in molecular-scale conductors are derived from the non-equilibrium Green's function method. The accuracy is demonstrated with a first principles calculation on…

Collisions are an innate part of the function of many musical instruments. Due to the nonlinear nature of contact forces, special care has to be taken in the construction of numerical schemes for simulation and sound synthesis. Finite…

Inelastic electron tunneling spectroscopy (IETS) is a powerful measurement technique often used in scanning tunneling spectroscopy to probe excited states of various nanostructures, e.g., the magnetic properties of complex spin systems. The…