相关论文: Generalized Relativistic Effective Core Potential …
Deep-lying core electrons carry highly localized, site-specific information that forms the basis of X-ray photoelectron spectroscopy. Accurately predicting their associated core ionization potentials (IPs) is a demanding theoretical task,…
Large-scale shell-model calculations have been performed to study the nuclear structure properties of Hg isotopes with mass varying from $A=193$ to $A=200$. The shell-model calculations are carried out in the 50 $\leq Z \leq$ 82 and 82 $…
Methods for calculating an electron density of a periodic crystal constructed using non-orthogonal localised orbitals are discussed. We demonstrate that an existing method based on the matrix expansion of the inverse of the overlap matrix…
The complex scaling method is commonly used to describe decaying states, but its applications are limited because the Hamiltonian operator must contain only relative coordinates. This has hindered the use of complex scaling in models…
Numerical heating in particle-in-cell (PIC) codes currently precludes the accurate simulation of cold, relativistic plasma over long periods, severely limiting their applications in astrophysical environments. We present a spatially…
Boundary integral equation methods are widely used in the solution of many partial differential equations. The kernels that appear in these surface integrals are nearly singular when evaluated near the boundary, and straightforward…
Atomistic machine learning focuses on the creation of models which obey fundamental symmetries of atomistic configurations, such as permutation, translation, and rotation invariances. In many of these schemes, translation and rotation…
Introducing an active space approximation is inevitable for the quantum computations of chemical systems. However, this approximation ignores the electron correlations related to non-active orbitals. Here, we propose a computational method…
We present the first full-potential method that solves the fully relativistic 4-component Dirac-Kohn-Sham equation for materials in the solid state within the framework of atom-centered Gaussian-type orbitals (GTOs). Our GTO-based method…
In topological quantum computation the geometric details of a particle trajectory are irrelevant; only the topology matters. Taking this one step further, we consider a model of computation that disregards even the topology of the particle…
Spurred by the recent complete determination of the weak currents in two-nucleon systems up to ${\cal O}(Q^3)$ in heavy-baryon chiral perturbation theory, we carry out a parameter-free calculation of the threshold $S$-factors for the solar…
Simulating interactions between non-spherical colloidal particles is computationally challenging due to the complex dependency of forces and energies on their geometry. We introduce and evaluate both descriptor-based and end-to-end models…
The complex-scaling method can be used to calculate molecular resonances within the Born-Oppenheimer approximation, assuming the electronic coordinates are dilated independently of the nuclear coordinates. With this method, one will…
One commonly finds in applications of smooth radial basis functions (RBFs) that scaling the kernels so they are `flat' leads to smaller discretization errors. However, the direct numerical approach for computing with flat RBFs (RBF-Direct)…
We present a relativistic correction scheme to improve the accuracy of 1s core-level binding energies calculated from Green's function theory in the $GW$ approximation, which does not add computational overhead. An element-specific…
We present a general theoretical treatment and calculations of the fine and hyperfine structures in the spectra of high-$n$ molecular Rydberg states in static uniform electric fields. The treatment combines (i) multichannel quantum-defect…
This paper presents a one-dimensional analog of the Rectangular-Polar (RP) integration strategy and its convergence analysis for weakly singular convolution integrals. The key idea of this method is to break the whole integral into integral…
Gaussian process regression has recently emerged as a powerful, system-agnostic tool for building global potential energy surfaces (PES) of polyatomic molecules. While the accuracy of GP models of PES increases with the number of potential…
Panel-based, kernel-split quadrature is currently one of the most efficient methods available for accurate evaluation of singular and nearly singular layer potentials in two dimensions. However, it can fail completely for the layer…
Limited-angle computerized tomography stands for one of the most difficult challenges in imaging. Although it opens the way to faster data acquisition in industry and less dangerous scans in medicine, standard approaches, such as the…