相关论文: Calculation of reduced coefficients and matrix ele…

Transformation matrices of the weights of the atomic wave functions in jj coupling to the relevant weights of LS coupling are considered for a shell of equivalent electrons. Their use allows one to preserve main part of relativistic effects…

A partial conservation of the seniority quantum number in $j=9/2$ shells has been found recently in a numerical application. In this paper a complete analytic proof for this problem is derived as an extension of the work by Zamick and P.…

In the framework of the quasipotential method the covariant expression for the two-particle vertex operator is obtained. The nuclear structure corrections of orders (Z\alpha)^4, (Z\alpha)^5 including recoil effects to gyromagnetic factors…

Applying proper orthogonal decomposition to a usual finite element (FE) formulation for space fractional partial differential equation, we get a reduced FE model, which greatly reduces the complexity of computation. Then, the stability…

A recently developed finite element approach for fully numerical atomic structure calculations [S. Lehtola, Int. J. Quantum Chem. 119, e25945 (2019)] is extended to the description of atoms with spherically symmetric densities via…

Recoupling matrix elements are evaluated, in the harmonic oscillator approximation, for all possible angular and radial excitations in processes where quarks recombine. A diagrammatic representation is given. Their use is demonstrated in…

This article reviews some recent progress in our understanding of the structure of Rational Conformal Field Theories, based on ideas that originate for a large part in the work of A. Ocneanu. The consistency conditions that generalize…

Here we present the program for the transformation of the expansions of the atomic state functions from LS- to jj-coupled bases. The program is a part of the coupling optimization package Laris and allows to transform the…

A method is proposed to streamline the computation of hidden particle production rates by factorizing them into i) a model-independent SM contribution, and ii) a observable-independent hidden sector contribution. The Standard Model (SM)…

We derive an improved prescription for the merging of matrix elements with parton showers, extending the CKKW approach. A flavour-dependent phase space separation criterion is proposed. We show that this new method preserves the logarithmic…

Three refined and refined harmonic extraction-based Jacobi--Davidson (JD) type methods are proposed, and their thick-restart algorithms with deflation and purgation are developed to compute several generalized singular value decomposition…

High precision atomic data is indispensable for experiments involving studies of fundamental interactions, astrophysics, atomic clocks, plasma science, and others. We develop new parallel atomic structure codes and explore the difficulties…

With the development of low order scaling methods for performing Kohn-Sham Density Functional Theory, it is now possible to perform fully quantum mechanical calculations of systems containing tens of thousands of atoms. However, with an…

Taking partial traces for computing reduced density matrices, or related functions, is a ubiquitous procedure in the quantum mechanics of composite systems. In this article, we present a thorough description of this function and analyze the…

A method to accelerate the matrix-vector products of j-scheme nuclear Shell-Model Configuration Interaction (SMCI) calculations is presented. The method takes advantage of the matrix product form of the j-scheme proton-neutron Hamiltonian…

In this work, we explore the reuse of terms in the Jastrow factor between systems for use in the transcorrelated method, to reduce the number of optimisable parameters for a given system. In particular, we propose a workflow in which…

The paper presents the multipole expansion for the electron-nucleus scattering cross section at high energies within the framework of the unified electroweak theory. The electroweak currents of the nucleus are expanded into the simple…

We present an efficient algorithm for one- and two-component relativistic exact-decoupling calculations. Spin-orbit coupling is thus taken into account for the evaluation of relativistically transformed (one-electron) Hamiltonian. As the…

This work presents the implementation of a fragment-based, quantum-centric supercomputing workflow for computing molecular electronic structure using quantum hardware. The workflow is applied to predict the relative energies of two…

We present a method for the first-principles calculation of nuclear magnetic resonance (NMR) J-coupling in extended systems using state-of-the-art ultrasoft pseudopotentials and including scalar-relativistic effects. The use of ultrasoft…