相关论文: A global potential energy surface and dipole momen…
First principles calculations based on density functional theory are having an incerasing impact on our understanding of molecule-surface interactions. For example, calculations of the multi-dimensional potential energy surface have…
We have extended the validity of the correlation between the surface 3d-core-level shift (SCLS) and the surface d band shift (SDBS) to the entire 4d transition metal series and to the neighboring elements Sr and Ag via accurate…
Curvilinear kinetic energy models are developed for variational nuclear motion computations including the inter- and the low-frequency intra-molecular degrees of freedom of the formic acid dimer. The coupling of the inter- and…
Accurate line lists for three molecules, BeH, MgH and CaH, in their ground electronic states are presented. These line lists are suitable for temperatures relevant to exoplanetary atmospheres and cool stars (up to 2000K). A combination of…
We report a permutationally invariant polynomial (PIP) potential energy surface for the water 4-body interaction. This 12-atom PES is a fit to 2119, symmetry-unique, CCSD(T)-F12a/haTZ (aug-cc-pVTZ basis for 'O' atom and cc-pVTZ basis for…
A production representation of partial-wave $S$ matrix is utilized to construct low-energy elastic pion-nucleon scattering amplitudes from cuts and poles on complex Riemann sheets. Among them, the contribution of left-hand cuts is estimated…
This work employs a new approach to analyze coupled-resonator circuits to design and manufacture a fully metallic dual polarization frequency selective surface (FSS). The proposed filtering structure is composed of a series of unit cells…
Machine learning assisted modeling of the inter-atomic potential energy surface (PES) is revolutionizing the field of molecular simulation. With the accumulation of high-quality electronic structure data, a model that can be pretrained on…
Pulsars emit beams of radiation that reveal the extreme physics of neutron star magnetospheres. Yet, their understanding remains incomplete. Recent global Particle-in-Cell (PIC) simulations have raised several questions that led us to…
Integrated ultra-massive multiple-input multiple-output (UM-MIMO) and intelligent reflecting surface (IRS) systems are promising for 6G and beyond Terahertz (0.1-10 THz) communications, to effectively bypass the barriers of limited coverage…
This work concerns \emph{ab initio} calculations of the complete potential energy curve and spectroscopic constants for the ground state $X^1\Sigma_g^+$ of the beryllium dimer, Be$_2$. High accuracy and reliability of the results is one of…
Isovector and isoscalar dipole excitations in $^9$Be and $^{10}$Be are investigated in the framework of antisymmetrized molecular dynamics, in which angular-momentum and parity projections are performed. In the present method, 1p-1h…
Electric dipole and polarizability surfaces are developed for the methanol (CH$_3$OH) molecule using ab initio electronic structure data, computed at the CCSD/aug-cc-pVTZ level of theory, and equivariant neural networks. These property…
Triggered by experimental prospects to measure electromagnetic dipole moments of baryons containing a bottom quark, we calculate the CP-odd electric dipole moments (EDMs) of spin-1/2 single-bottom baryons. We consider CP-violating…
Surface enhanced Raman scattering (SERS) in nanoscale hotspots has been placed great hopes upon for identification of minimum chemical traces and in-situ investigation of single molecule structures and dynamics. However, previous work…
The electromagnetic (EM) features of reconfigurable intelligent surfaces (RISs) fundamentally determine their operating principles and performance. Motivated by these considerations, we study a single-input single-output (SISO) system in…
The Intrinsic Surface Finite Element Method (ISFEM) was recently proposed to solve Partial Differential Equations (PDEs) on surfaces. ISFEM proceeds by writing the PDE with respect to a local coordinate system anchored to the surface and…
The evaporation residue (ER) cross section of 3n and 4n channels related to the synthesis of superheavy element (SHE) with the charge number $Z=119$ in the $^{51}$V+$^{248}$Cm reaction has been calculated by the dinuclear system (DNS) model…
Band calculations for Ce compounds with the AuCu$_{3}$-type crystal structure were carried out on the basis of dynamical mean field theory (DMFT). The auxiliary impurity problem was solved by a method named NCA$f^{2}$vc (noncrossing…
Triply periodic minimal surfaces (TPMS) are a class of metamaterials with a variety of applications and well-known primitive morphologies. We present a new method for discovering novel microscale TPMS structures with exceptional…