Related papers: Two-dimensional electronic spectroscopy in the con…
Quantum confinement has made it possible to detect and manipulate single-electron charge and spin states. The recent focus on two-dimensional (2D) materials has attracted significant interests on possible applications to quantum devices,…
Variational calculations of excited electronic states are carried out by finding saddle points on the surface that describes how the energy of the system varies as a function of the electronic degrees of freedom. This approach has several…
Electron energy-loss spectroscopy (EELS) performed in transmission electron microscopes is shown to directly render the photonic local density of states (LDOS) with unprecedented spatial resolution, currently below the nanometer. Two…
Electrolyte solutions play critical role in a vast range of important applications, yet an accurate and scalable method of predicting their properties without fitting to experiment has remained out of reach, despite over a century of…
In this work, we report results from our extensive spectroscopic study on AlF and AlCl molecules, keeping in mind potential laboratory as well as astrophysical applications. We carry out detailed electronic structure calculations in both…
Electron energy loss spectroscopy (EELS) has been established as a powerful analytical technique for investigating the oxidation state, band structure, and dielectric properties of materials with exceptional spatial resolution. Inspired by…
A current challenge in atomistic machine learning is that of efficiently predicting the response of the electron density under electric fields. We address this challenge with symmetry-adapted kernel functions that are specifically derived…
Electron energy-loss spectroscopy (EELS) coupled with scanning transmission electron microscopy (STEM) is a powerful technique to determine materials composition and bonding with high spatial resolution. Noise is often a limitation…
The prediction of product translational, vibrational, and rotational energy distributions for arbitrary initial conditions for reactive atom+diatom collisions is of considerable practical interest in atmospheric re-entry. Due to the large…
A new type of disorder-driven electronic percolation transition is found for two-dimensional electron gas (2DEG), based on a quantum cellular automaton model. This transition is shown to be accompanied with a metal-insulator transition, as…
Analytical formulas for the excitation energies as well as for the electric quadrupole reduced transition probabilities in the ground, beta and gamma bands were derived within the coherent state model for the near vibrational and well…
Engineering the electronic band structure of two-dimensional electron liquids (2DELs) confined at the surface or interface of transition metal oxides is key to unlocking their full potential. Here we describe a new approach to tailoring the…
Transferable excited-state dynamics offer a route to efficient screening of photophysical behavior across molecular systems, but conventional nonadiabatic simulations remain prohibitively expensive. Here we introduce X-MACE, a transferable…
High-fidelity electron microscopy simulations required for quantitative crystal structure refinements face a fundamental challenge: while physical interactions are well-described theoretically, real-world experimental effects are…
In strongly correlated transition metal dichalcogenides, an intricate interplay of polaronic distortions, stacking arrangement, and electronic correlations determines the nature of the insulating state. Here, we study the response of the…
Using a combined theoretical and experimental approach, we investigate the non-adiabatic dynamics of the prototypical ethylene (C2H4) molecule upon {\pi} \to {\pi}* excitation. In this first part of a two part series, we focus on the…
We develop a microscopic calculation scheme for the excitation spectrum of a single-electron atom localized near a dielectric nanostructure. The atom originally has an arbitrary degenerate structure of its Zeeman sublevels on its closed…
Electron acceleration mechanism at high Mach number collisionless shocks propagating in a weakly magnetized medium is investigated by a self-consistent two-dimensional particle-in-cell simulation. Simulation results show that strong…
The combination of modern scientific computing with electronic structure theory can lead to an unprecedented amount of data amenable to intelligent data analysis for the identification of meaningful, novel, and predictive structure-property…
Structure-informed protein representation learning is essential for effective protein function annotation and \textit{de novo} design. However, the presence of inherent noise in both crystal and AlphaFold-predicted structures poses…