相关论文: A global potential energy surface and dipole momen…

Many astrophysical small-scale dynamos (SSDs) amplify weak magnetic fields via highly compressible, supersonic turbulence, but established SSD theories have overlooked these compressible effects. To address this, we perform visco-resistive…

We studied the dynamics of the reconstructed Si (111) surface using a total-energy-vibrational-spectrum approach based on a non-orthogonal tight-binding Hamiltonian. We first established the size of the supercell sufficient to yield a…

In this study, we combined the surface-enhanced Raman scattering (SERS) with density functional theory (DFT) calculations to investigate the SERS spectra of lanthanide (Ln)-citrate complexes (Ln = La, Ce, Pr, Nd, Sm, Eu, and Gd) under 488,…

We train an equivariant machine learning model to predict energies and forces for a real-world study of hydrogen combustion under conditions of finite temperature and pressure. This challenging case for reactive chemistry illustrates that…

In this work we show the advantages of using the Coulomb-hole plus screened-exchange (COHSEX) approach in the calculation of potential energy surfaces. In particular, we demonstrate that, unlike perturbative $GW$ and partial self-consistent…

EDMs probe fundamental symmetries and underpin BSM searches. We give a symmetry-based description, analogous to the Zeeman effect, that puts magnetic and electric dipoles on equal footing under EM duality. In hydrogen, $\vec B$…

Distribution System State Estimation (DSSE) is becoming increasingly important with the integration of Distributed Energy Resources (DERs) and the active operation of distribution networks (DNs), but it remains challenging due to the…

The dipole response of $^{76}_{34}$Se in the energy range 4 to 9 MeV has been analyzed using a $(\vec\gamma,{\gamma}')$ polarized photon scattering technique, performed at the High Intensity $\gamma$-Ray Source facility, to complement…

3D kinetic-scale turbulence is studied numerically in the regime where electrons are strongly magnetized (the ratio of plasma species pressure to magnetic pressure is $\beta_e=0.1$ for electrons and $\beta_i=1$ for ions). Such a regime is…

The Bethe-Salpeter equation (BSE) can provide an accurate description of low-energy optical spectra of insulating crystals - even when excitonic effects are important. However, due to high computational costs it is only possible to include…

Quantum-dynamical full-dimensional (15D) calculations are reported for the protonated water dimer (H5O2+) using the multiconfiguration time-dependent Hartree (MCTDH) method. The dynamics is described by curvilinear coordinates. The…

The novel combination of a strongly-resonant optical metasurface with the MoS$_2$/WSe$_2$ hetero-bilayer is proposed for efficient free-space lasing enabled by the enhanced coupling between the optical and matter (exciton) states. The…

This work provides a self-consistent extension of the recently proposed density-based basis-set correction method for wave-function electronic-structure calculations [J. Chem. Phys. 149, 194301 (2018)]. In contrast to the previously used…

Satellites in core level spectra of photoelectron spectroscopy (PES) can provide crucial information on the electronic structure and chemical bonding in materials, particular in transition metal oxides. This paper explores satellites of the…

A new line list for hydronium (H$_3$$^{16}$O$^+$) is computed. The line list is based on a new ab initio dipole moment surface (CCSD(T)/aug-cc-pVQZ) and a new empirical potential energy surface (PES). The empirical PES of H$_3$O$^+$ was…

In this paper, we investigate a practical structure of reconfigurable intelligent surface (RIS)-based double spatial scattering modulation (DSSM) for millimeter-wave (mmWave) multiple-input multiple-output (MIMO) systems. A suboptimal…

Recently, a novel low-energy collective excitation has been predicted to exist at metal surfaces where a quasi two-dimensional (2D) surface-state band coexists with the underlying three-dimensional (3D) continuum. Here we present a model in…

The vibrational dynamics of formic acid monomer (FAM) and dimer (FAD) is investigated from machine-learned potential energy surfaces at the MP2 (PES$_{\rm MP2}$) and transfer-learned (PES$_{\rm TL}$) to the CCSD(T) levels of theory. The…

Low-energy elastic and inelastic scattering in the Ps(1$s$)-Ps(2$s$) channel is treated in a four-body hyperspherical coordinate calculation. Adiabatic potentials are calculated for triplet-triplet, singlet-singlet, and singlet-triplet spin…

We present an optimized implementation of the recently proposed symmetric gradient domain machine learning (sGDML) model. The sGDML model is able to faithfully reproduce global potential energy surfaces (PES) for molecules with a few dozen…