Related papers: Moment-Tensor-Based Constant-Potential Modeling of…
Understanding electron energy dynamics in low-temperature plasmas such as capacitively coupled plasmas (CCPs), including energy absorption, conversion, transport, and dissipation, is essential for interpreting discharge physics and process…
The interaction of condensed phase systems with external electric fields is crucial in myriad processes in nature and technology ranging from the field-directed motion of cells (galvanotaxis), to energy storage and conversion systems…
A better understanding of interfacial mechanisms is needed to improve the performances of electrochemical devices. Yet, simulating an electrode surface at fixed electrolyte composition remains a challenge. Here we apply a finite electric…
Existing molecular machine learning force fields (MLFFs) generally focus on the learning of atoms, molecules, and simple quantum chemical properties (such as energy and force), but ignore the importance of electron density (ED) $\rho(r)$ in…
The molecular electrostatic potential (MEP) is a key quantity for describing and predicting intermolecular and ion-molecule interactions. Here, we assess the ability of machine-learning (ML) models to infer the MEP, based on the equivariant…
Recent high resolution Compton scattering experiments clearly reveal that there are fundamental limitations to the conventional local density approximation (LDA) based description of the ground state electron momentum density (EMD) in…
Searches for intrinsic electric dipole moments (EDMs) of nucleons, atoms and molecules are precision flavor-diagonal probes of new $CP$-odd physics, as motivated by the need to explain the matter-antimatter asymmetry in the universe. We…
Electric dipole moment (EDM) experiments are at the fore-front of search for physics beyond the standard model. The next generation searches promise to improve by several orders of magnitude the current EDM sensitivity levels.
The existence of a finite electric dipole moment (EDM) d_a of the closed-shell atom Yb implies parity and time reversal violations involving the nuclear sector. An important effect which can contribute to the Yb EDM is the…
The electric double layer (EDL) governs electrocatalysis, energy conversion, and storage, yet its atomic structure, capacitance, and reactivity remain elusive. Here we introduce a machine learning interatomic potential framework that…
Multi-electron giant dipole resonances of atoms in crossed electric and magnetic fields are investigated. Stationary configurations corresponding to a highly symmetric arrangement of the electrons on a decentered circle are derived, and a…
A nonlinear phase-field model is developed to simulate corrosion damage. The motion of the electrode$-$ electrolyte interface follows the usual kinetic rate theory for chemical reactions based on the Butler-Volmer equation. The model links…
Simulating liquid water to an accuracy that matches its wealth of available experimental data requires both precise electronic structure methods and reliable sampling of nuclear (quantum) motion. This is challenging because applying the…
We present our successful implementation of the quantum electrodynamics coupled-cluster method with single and double excitations (QED-CCSD) for electronic and bosonic amplitudes, covering both individual and mixed excitation processes…
Today's most sensitive experiments for detecting CP-violating permanent electric dipole moments (EDM) rely on molecular spectroscopy. The high sensitivity arises from large internal electric fields that interact with the constituents of the…
An electric double layer capacitor (EDLC) stores energy by modulating the spatial distribution of ions in the electrolytic solution that it contains. We determine the mean-field time scales for planar EDLC relaxation to equilibrium, after a…
The first-order phase transitions and related thermodynamics properties are primary concerns of materials sciences and engineering. In traditional atomistic simulations, the phase transitions and the estimation of their thermodynamic…
We calculate the electric dipole moment (EDM) of the deuteron in the standard model with $|\Delta S| =1$ interactions by taking into account the $NN - \Lambda N - \Sigma N$ channel coupling, which is an important nuclear level systematics.…
When a laser field is incident on an overdense plasma it is unable to penetrate inside it. Nevertheless, a part of its energy gets transferred to the electrons through a variety of mechanisms (e.g. vacuum and $\vec{J}\times \vec{B}) heating…
The ground X1{\Sigma}+ state potential energy curve (PEC) and dipole moment curve (DMC) of CO molecule have been revisited within the framework of the relativistic coupled-cluster approach, which incorporates non-perturbative single,…