Related papers: Generalized Relativistic Effective Core Potential …
We describe how to apply the recently developed pole expansion and selected inversion (PEXSI) technique to Kohn-Sham density function theory (DFT) electronic structure calculations that are based on atomic orbital discretization. We give…
We describe a hybrid Fourier/direct space convolution algorithm for compact radial (azimuthally symmetric) kernels on the sphere. For high resolution maps covering a large fraction of the sky, our implementation takes advantage of the…
Hard exclusive processes, such as deep electroproduction of photons and mesons off nuclear targets, could give access, in the coherent channel, to nuclear generalized parton distributions (GPDs). Here, a realistic microscopic calculation of…
Renormalization group procedure for effective particles (RGPEP) is applied in terms of a second-order perturbative computation to an Abelian gauge theory, as an example of application worth studying on the way toward derivation of a…
The analysis of RHIC hydrogen gas jet target polarimeter measurements of transverse analyzing powers $A_\text{N}(t)$ in proton-nucleus scattering requires accurate Coulomb corrections to both spin-flip and non-flip amplitudes. These…
The electron repulsion integrals over the Slater-type orbitals with non-integer principal quantum numbers are considered. These integrals are useful in both non-relativistic and relativistic calculations of many-electron systems. They…
The problem of orbital relaxation in computational core-hole spectroscopies, including x-ray absorption and x-ray photoionization, has long plagued linear response approaches, including equation-of-motion coupled cluster with singles and…
We present a general methodology to evaluate matrix elements of the effective core potentials (ECPs) within one-electron basis set of Slater-type orbitals (STOs). The scheme is based on translation of individual STO distributions in the…
Closed-shell atoms and molecules such as Hg or TlF provide some of the best low-energy tests of hadronic $\mathcal{CP}$-violation which is considered to be a necessary ingredient to explain the observed excess of matter over antimatter in…
Various properties of the general two-center two-electron integral over the explicitly correlated exponential function are analyzed for the potential use in high precision calculations for diatomic molecules. A compact one dimensional…
The potential curve, dissociation energy, equilibrium internuclear distance, and spectroscopic constants for the ground state of the Ca2 molecule are calculated with the help of the generalized relativistic effective core potential method…
It is proposed that nuclear (or electron) spins in a trapped molecule would be well isolated from the environment and the state of each spin can be measured by means of mechanical detection of magnetic resonance. Therefore molecular traps…
In this work, the fast-convolving reproducing kernel particle method (FC-RKPM) is introduced. This method is hundreds to millions of times faster than the traditional RKPM for 3D meshfree simulations. In this approach, the meshfree…
Tensor decomposition is a fundamental method used in various areas to deal with high-dimensional data. \emph{Tensor power method} (TPM) is one of the widely-used techniques in the decomposition of tensors. This paper presents a novel tensor…
Calculations of transition energies between low-lying states of mercury atom are performed in the frame of combined CI/MBPT2 method. Results of all-electron relativistic calculations (using the Dirac-Coulomb Hamiltonian) are compared with…
An important goal in molecular physics and chemistry today is to obtain structure-dependent information about molecular function to obtain a deeper understanding into chemical reactions. However, until now, asymmetric tops, which comprise…
Robust principal component analysis (RPCA) can recover low-rank matrices when they are corrupted by sparse noises. In practice, many matrices are, however, of high-rank and hence cannot be recovered by RPCA. We propose a novel method called…
Traditional theory of many-electron atoms and ions is based on the coefficients of fractional parentage and matrix elements of tensorial operators, composed of unit tensors. Then the calculation of spin-angular coefficients of radial…
Astrophysical models studying the origin of the p-nuclei require knowledge of the reaction rates of photodisintegrations and capture reactions. Since experimental data at astrophysically relevant energies are limited, reaction rate…
We calculate the leading-order QED radiative corrections to the process $e^- p\rightarrow e^- p l^- l^+ $ in the soft-photon approximation, in two different energy regimes which are of relevance to extract nucleon structure information. In…