相关论文: An efficient approach for spin-angular integration…

A theoretical spin-based scheme for performing a variety of quantum computations is presented. It makes use of an array of multiple identical computer vectors of phosphorus-doped silicon where the nuclei serve as logical qubits and the…

We survey recent work on designing and evaluating quantum computing implementations based on nuclear or bound-electron spins in semiconductor heterostructures at low temperatures and in high magnetic fields. General overview is followed by…

Theoretical concepts in condensed matter physics are typically verified and also developed by exploiting computer simulations mostly in simple models. Predictions based on these usually isotropic models are often at odds with measurement…

The number and nature of atomic configurations are cornerstones of atomic spectroscopy, especially for the calculation of hot-plasma radiative properties. The knowledge of the distributions of magnetic quantum number $M$ and angular…

We present a general method which expresses a unitary operator by the product of operators allowed by the Hamiltonian of spin-1/2 systems. In this method, the generator of an operator is found first, and then the generator is expanded by…

Using concepts of geometric orthogonality and linear independence, we logically deduce the form of the Pauli spin matrices and the relationships between the three spatially orthogonal basis sets of the spin-1/2 system. Rather than a…

We derive the $\mathcal{T}$-matrix formalism tailored for numerical analysis of second-harmonic (SH) generation from arbitrarily shaped particles made of centrosymmetric optical materials. First, the transfer matrix of a single particle is…

We develop a systematic approach to deriving addition theorems for, and some other bilocal sums of, spin spherical harmonics. In this first part we establish some necessary technical results. We discuss the factorization of orbital and spin…

We derive a formalism, the separation method, for the efficient and accurate calculation of two-body matrix elements for a Gaussian potential in the cylindrical harmonic-oscillator basis. This formalism is of critical importance for…

We resolve a number of questions related to an analytic description of electromagnetic form factors of non-Dirac particles with the rest spin 1/2. We find the general structure of a matrix antisymmetric tensor operator. We obtain two…

We present a general-order spin-free formulation of the single-reference closed-shell coupled-cluster method. We show that the working equations of a fully biorthogonal contravariant projection formulation of the residual equations, as…

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 approximate relativistic two-component Hamiltonian for use in molecular electronic structure calculations is derived in the form of a sum of fixed atom-centered kinetic and spin-orbit operators added to the non-relativistic Hamiltonian.…

Electronic structure methods that exploit nonorthogonal Slater determinants face the challenge of efficiently computing nonorthogonal matrix elements. In a recent publication, H. G. A. Burton, J. Chem. Phys. 154, 144109 (2021), I introduced…

We present a systematic technique for constructing the Lorentz-covariant structures of hadronic matrix elements of local operators. The spinor Young tableaux of the Lorentz group is employed to construct all possible structures for the…

We extend the construction of so-called encapsulated global summation-by-parts operators to the general case of a mesh which is not boundary conforming. Owing to this development, energy stable discretizations of nonlinear and variable…

The relativistic approach to electroweak properties of two-particle composite systems developed in previous work is generalized here to the case of nonzero spin. This approach is based on the use of the instant form of relativistic…

Matrix elements between nonorthogonal Slater determinants represent an essential component of many emerging electronic structure methods. However, evaluating nonorthogonal matrix elements is conceptually and computationally harder then…

Model calculations of nuclear properties are peformed using quantum computing algorithms on simulated and real quantum computers. The models are a realistic calculation of deuteron binding based on effective field theory, and a simplified…

We develop a method to deduce the symmetry properties of many-body Hamiltonians when they are prepared in Jordan-Wigner form for evaluation on quantum computers. Symmetries, such as point-group symmetries in molecules, are apparent in the…