相关论文: Generalized Relativistic Effective Core Potential …
Sympathetic cooling of trapped ions has been established as a powerful technique for manipulation of non-laser-coolable ions (Raizen1992,Waki1992,Bowe1999,Barrett2003). For molecular ions, it promises vastly enhanced spectroscopic…
We study beryllium dihydride (BeH$_2$) and acetylene (C$_2$H$_2$) molecules using real-space diffusion Monte Carlo (DMC) method. The molecules serve as perhaps the simplest prototypes that illustrate the difficulties with biases in the…
A model-operator approach to fully relativistic calculations of the nuclear recoil effect on energy levels in many-electron atomic systems is worked out. The one-electron part of the model operator for treating the normal mass shift beyond…
Relativistic strongly magnetized plasmas are produced in laboratories thanks to state-of-the-art laser technology but can naturally be found around compact objects such as neutron stars and black holes. Detailed studies of the behaviour of…
The extension of the highly-optimized local natural orbital (LNO) CCSD(T) method is presented for high-spin open-shell molecules. The techniques enabling the outstanding efficiency of the closed-shell LNO-CCSD(T) variant are adopted,…
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…
The reconstruction of an unknown quantity from noisy measurements is a mathematical problem relevant in most applied sciences, for example, in medical imaging, radar inverse scattering, or astronomy. This underlying mathematical problem is…
We present an investigation into the transferability of pseudopotentials (PPs) with a nonlinear core correction (NLCC) using the Goedecker, Teter, and Hutter (GTH) protocol across a range of pure GGA, meta-GGA and hybrid functionals, and…
Rescattering electrons offer great potential as probes of molecular properties on ultrafast timescales. The most famous example is molecular tomography, in which high harmonic spectra of oriented molecules are mapped to ``tomographic…
An overview of computational methods to describe high-dimensional potential energy surfaces suitable for atomistic simulations is given. Particular emphasis is put on accuracy, computability, transferability and extensibility of the methods…
The well-known spatial integration schemes in molecular electronic structure theory, immune to cusps and point singularities of some kind at atomic positions, use a set of weighting functions to split the integrand into a sum of…
An approach to calculate microscopic optical potential (OP) with the real part obtained by a folding procedure and with the imaginary part inherent in the high-energy approximation (HEA) is applied to study the $^8$He+p elastic scattering…
Although one-loop calculations provide a realistic description of bulk and single-particle nuclear properties, it is necessary to examine loop corrections to develop a systematic finite-density power-counting scheme for the nuclear…
Relativistic atomic structure calculations are carried out in alkaline-earth-metal ions using a semiempirical-core-potential approach. The systems are partitioned into frozen-core electrons and an active valence electron. The core orbitals…
A numerical scheme is presented for solving the Helmholtz equation with Dirichlet or Neumann boundary conditions on piecewise smooth open curves, where the curves may have corners and multiple junctions. Existing integral equation methods…
A practical high-accuracy relativistic method of atomic structure calculations for univalent atoms is presented. The method is rooted in the coupled-cluster formalism and includes non-perturbative treatment of single and double excitations…
Recovery of low-rank matrices from a small number of linear measurements is now well-known to be possible under various model assumptions on the measurements. Such results demonstrate robustness and are backed with provable theoretical…
We consider the hadroproduction of a massive charged lepton plus the corresponding neutrino through the Drell-Yan mechanism. We present a new computation of the mixed QCD-EW corrections to this process. The cancellation of soft and…
The nuclear norm and Schatten-$p$ quasi-norm are popular rank proxies in low-rank matrix recovery. However, computing the nuclear norm or Schatten-$p$ quasi-norm of a tensor is hard in both theory and practice, hindering their application…
We propose a non-perturbative method for defining the higher dimensional operators which appear in the Heavy Quark Effective Theory (HQET), such that their matrix elements are free of renormalon singularities, and diverge at most…