Related papers: A method for accurate electron-atom resonances: Th…
A new method that accurately describes strongly correlated states and captures dynamical correlation is presented. It is derived as a modification of coupled-cluster theory with single and double excitations (CCSD) through consideration of…
Nowadays, modern electron microscopes deliver images at atomic scale. The precise atomic structure encodes information about material properties. Thus, an important ingredient in the image analysis is to locate the centers of the atoms…
We have applied the coupled-channel complex scaling method (ccCSM) to K^{bar}N-\pi Y system. One advantage of ccCSM is that resonant states as well as scattering states can be treated in the same framework. For the interactions in the…
Detecting and analyzing the local environment is crucial for investigating the dynamical processes of crystal nucleation and shape colloidal particle self-assembly. Recent developments in machine learning provide a promising avenue for…
Atomic-resolution imaging with scanning transmission electron microscopy is a powerful tool for characterizing the nanoscale structure of materials, in particular features such as defects, local strains, and symmetry-breaking distortions.…
We employ quantum Monte Carlo to obtain chemically accurate vertical and adiabatic excitation energies, and equilibrium excited-state structures for the small, yet challenging, formaldehyde and thioformaldehyde molecules. A key ingredient…
The complex absorbing potential (CAP) technique is one of the commonly used Non-Hermitian quantum mechanics approaches for characterizing electronic resonances. CAP combined with various electronic structure methods has shown promising…
Broad resonances are a unique phenomenon in nuclear many-body systems. Theoretical studies usually involve the continuum degree of freedom, which drastically increases the model space of calculations, and may lead to non-convergence or…
Analytical modeling of field-assisted molecular communication under dynamic electric fields is fundamentally challenging due to the coupling between stochastic transport and complex boundary geometries, which renders conventional partial…
We employ correlation-consistent effective core potentials (ccECPs) to perform exact or nearly exact correlation and total energy calculations for the fifth-row elements (Rb-Xe). Total energies are calculated using various correlated…
Cochlear implants (CIs) are implantable medical devices that can restore the hearing sense of people suffering from profound hearing loss. The CI uses a set of electrode contacts placed inside the cochlea to stimulate the auditory nerve…
We present a multi-scale computational approach that combines atomistic spin models with the cluster multipole (CMP) method. The CMP method enables a systematic and accurate generation of complex non-collinear magnetic structures using…
Compound-tunable embedding potential (CTEP) method is proposed. A fragment of some chemical compound, "main cluster" in the present paper, is limited by boundary anions such that the nearest environmental atoms are cations. The CTEP method…
In atomic, molecular, and nuclear physics, the method of complex coordinate rotation is a widely used theoretical tool for studying resonant states. Here, we propose a novel implementation of this method based on the gradient optimization…
The Regge-pole calculated low-energy electron elastic total cross sections (TCSs) for Cm and No, characterized generally by negative-ion formation, shape resonances and Ramsauer-Townsend(R-T) minima, exhibit atomic and fullerene molecular…
We introduce new correlation consistent effective core potentials (ccECPs) for the elements I, Te, Bi, Ag, Au, Pd, Ir, Mo, and W with $4d$, $5d$, $6s$ and $6p$ valence spaces. These ccECPs are given as a sum of spin-orbit averaged…
Estimating the source parameters of gravitational waves from compact binary coalescence(CBC) is a key analysis task in gravitational-wave astronomy. To deal with the increasing detection rate of CBC signals, optimizing the parameter…
This paper introduces a Continuously Variable Series Reactor (CVSR) to the transmission expansion planning (TEP) problem. The CVSR is a FACTS-like device which has the capability of controlling the overall impedance of the transmission…
The rapid progress of electron spin resonance scanning tunneling microscopy experiments has enabled the manipulation of individual adsorbate spin states physisorbed on ultrathin oxide layers supported on metal substrates. Electron resonance…
Reliable computational methodologies and basis sets for modeling x-ray spectra are essential for extracting and interpreting electronic and structural information from experimental x-ray spectra. In particular, the trade-off between…