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Negative charge transfer $AB$O$_3$ oxides may undergo electronic metal--insulator transitions (MIT) concomitant with a dilation and contraction of nearly rigid octahedra. On both sides of the MIT are in-phase or out-of-phase (or both)…
We introduce the histogram of oriented gradients (HOG), a tool developed for machine vision that we propose as a new metric for the systematic characterization of observations of atomic and molecular gas and the study of molecular cloud…
The sliding motion of aqueous droplets on hydrohobic surfaces leads to charge separation at the trailing edge, with implications from triple-line friction to hydrovoltaic energy generation. Charges deposited on the solid surface have been…
We explore the laser-induced ionization dynamics of N2 and CO2 molecules subjected to a few-cycle, linearly polarized, 800\,nm laser pulse using effective two-dimensional single active electron time-dependent quantum simulations. We show…
The simulation of intrinsic contributions to molecular properties holds the potential to allow for chemistry to be directly inferred from changes to electronic structures at the atomic level. In the present study, we demonstrate how such…
Coulomb interactions that occur in electronic structure calculations are correlated by allowing basis function components of the interacting densities to polarize, thereby reducing the magnitude of the interaction. Exchange integrals of…
Strong disorder in interacting quantum systems can give rise to the phenomenon of Many-Body Localization (MBL), which defies thermalization due to the formation of an extensive number of quasi local integrals of motion. The one particle…
Strong correlation effects, such as a dramatic increase in the effective mass of the carriers of electricity, recently observed in the low density electron gas have provided spectacular support for the existence of a sharp metal-insulator…
Studies of quantum thermal effects on molecular excitation dynamics have often relied on oversimplified models, such as energy eigenstates or low-dimensional potentials, which fail to capture the complexity of real chemical systems. In…
Molecular-orbital-based machine learning (MOB-ML) provides a general framework for the prediction of accurate correlation energies at the cost of obtaining molecular orbitals. We demonstrate the importance of preserving physical…
In this paper, we investigate the dynamics of massive particles and the associated gravitational waveforms in the spacetime of a black hole within the framework of Einstein-Bumblebee gravity. Our analysis encompasses both charged and…
We study many-body localization (MBL) and delocalization from the perspective of integrals of motion (IOMs). MBL can be understood phenomenologically through the existence of macroscopically many localized IOMs. However, IOMs exist for all…
A double-atom partitioning of the molecular one-electron density matrix is used to describe atoms and bonds. All calculations are performed in Hilbert space. The concept of atomic weight functions (familiar from Hirshfeld analysis of the…
We study motion of charged particles in the field of a rotating black hole immersed into an external asymptotically uniform magnetic field, focusing on the epicyclic quasi-circular orbits near the equatorial plane. Separating the circular…
Ionization and excitation of water molecules in intense laser pulses is studied theoretically by solving the three-dimensional time-dependent electronic Schr\"odinger equation within the single-active-electron approximation. The possibility…
Understanding mechanisms of ion transport in bulk materials is central to designing next-generation ion conductors for energy storage devices, yet studies employing all-atom molecular dynamics (MD) have largely been limited to reporting…
The quasi-periodic oscillations (QPOs) in black hole (BH) systems of different scales are interpreted based on the magnetic reconnection of the large-scale magnetic fields generated by the toroidal electric currents flowing in the inner…
We analyze a model that accounts for the inherently large thermal lattice fluctuations associated to the weak van der Waals inter-molecular bonding in crystalline organic semiconductors. In these materials the charge mobility generally…
Ion transport in concentrated electrolytes plays a fundamental role in electrochemical systems such as lithium ion batteries. Nonetheless, the mechanism of transport amid strong ion-ion interactions remains enigmatic. A key question is…
General properties of the hopping transport of charge carriers in amorphous organic and inorganic materials are discussed. We consider the case where the random energy landscape in the materials is strongly spatially correlated. This is a…