Related papers: A global \textit{ab initio} dipole moment surface …
Fine control of the chiral light-matter interaction at the nanoscale, by exploiting designed metamaterial architecture, represents a cutting-edge craft in the field of biosensing, quantum and classic nanophotonics. Recently, artificially…
Constant-potential molecular dynamics (MD) simulations are indispensable for understanding the capacitance, structure, and dynamics of electrical double layers (EDLs) at the atomistic level. However, the classical constant-potential method,…
The AdS/CFT correspondence may offer new and useful insights into the non- perturbative regime of strongly coupled gauge theories such as Quantum Chromodynamics. Soft-wall AdS/QCD models have reproduced the linear trajectories of meson…
The dramatic increase in sensitivity, spectral coverage and resolution of radio astronomical facilities in recent years has opened new possibilities for observation of chemical differentiation and isotopic fractionation in protostellar…
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 near-field interaction of plasmonic nanostructures and chiral molecules induces circular dichroism in achiral nanostructure. The induced circular dichroism (ICD) strength is several orders greater than the molecular inherent CD (MCD),…
We present the first analytic-derivative-based formulation of vibrational circular dichroism (VCD) atomic axial tensors for second-order Moller-Plesset (MP2) perturbation theory. We compare our implementation to our recently reported…
The molecular dipole moment ($\boldsymbol{\mu}$) is a central quantity in chemistry. It is essential in predicting infrared and sum-frequency generation spectra, as well as induction and long-range electrostatic interactions. Furthermore,…
The chromoelectric dipole moment of the top quark is calculated in a model with a vector like multiplet which mixes with the third generation in an extension of the MSSM. Such mixings allow for new CP violating phases. Including these new…
In this work, the solvation and electronic structure of the aqueous chloride ion solution was investigated using Density Functional Theory (DFT) based \textit{ab initio} molecular dynamics (AIMD). From an analysis of radial distribution…
In electronic band structure of solid state material, two band touching points with linear dispersion appear in pair in the momentum space. When they annihilate with each other, the system undergoes a quantum phase transition from…
Nonlinear spectroscopy provides a unique perspective to understand time-resolved molecular dynamics under vibrational strong coupling (VSC). Herein, equilibrium-nonequilibrium cavity molecular dynamics simulations are performed to compute…
The electronic properties of two-dimensional transition metal dichalcogenides (2D TMDs) have attracted much attention during the last decade. We show how a diagrammatic ab initio coupled cluster singles and doubles (CCSD) treatment paired…
This paper presents an end-to-end design method for the synthesis of dielectric metasurfaces with modulated thickness that are able to realize desired radiation patterns in the far-field with high precision. The method relies on integral…
A general analytical approach to the study of electromagnetic resonances of metasurfaces consisting of meta-atoms with anisotropic electric and magnetic dipole polarizabilities and irradiated with obliquely incident light is developed in…
We give a further study on chiral phase diagram in the improved soft-wall AdS/QCD model with $2+1$ flavors. The equations of motion for the octet pseudoscalar, vector and axial-vector mesons are derived to compute the octet meson spectra…
We investigate the fragmentation dynamics of methane dication (CH$_4^{2+}$) produced in collisions with 50-MeV C$^{6+}$ ions using the COLTRIMS technique. The method provides complete three-dimensional momentum vectors of the charged…
Dimethylammonium copper (II) chloride (also known as DMACuCl3 or MCCL) is a low dimensional S=1/2 quantum spin system proposed to be an alternating ferro-antiferromagnetic chain with similar magnitude ferromagnetic (FM) and…
Surface electronic properties of undoped hydrogen terminated diamond covered with adsorbates or in electrolyte solutions are summarized. The formation of a conductive layer at the surface of diamond is discussed based on Hall effect,…
A new potential energy surface for the electronic ground state of the simplest triatomic anion H3- is determined for a large number of geometries. Its accuracy is improved at short and large distances compared to previous studies. The…