相关论文: Analytical and numerical expressions for the numbe…
The deuteron wave function can be presented as the table through the respective massifs of numerically values of radial wave functions. In calculations such arrays of numbers in the texts of programs to operate quite difficult. Therefore a…
Molecule generation is a challenging open problem in cheminformatics. Currently, deep generative approaches addressing the challenge belong to two broad categories, differing in how molecules are represented. One approach encodes molecular…
The achievement of sufficiently fast interactions between two optical fields at the few-photon level would provide a key enabler for a broad range of quantum technologies. One critical hurdle in this endeavor is the lack of a comprehensive…
In the first-quantised worldline approach to quantum field theory, a long-standing problem has been to extend this formalism to amplitudes involving open fermion lines while maintaining the efficiency of the well-tested closed-loop case. In…
Nuclear deformation effects are theoretically investigated in terms of deformation corrections of the electronic binding and transition energies, $g$ factor, and hyperfine splitting constant. By solving the Dirac equation twice, with the…
We propose closed-form expressions of the distributions of magnetic quantum number $M$ and total angular momentum $J$ for three and four fermions in single-$j$ orbits. The latter formulas consist of polynomials with coefficients satisfying…
The current and future developments of electric power systems are pushing the boundaries of reliability assessment to consider distribution networks with renewable generators. Given the stochastic features of these elements, most modeling…
Optimization of unitary transformations in Variational Quantum Algorithms benefits highly from efficient evaluation of cost function gradients with respect to amplitudes of unitary generators. We propose several extensions of the…
A dense cloud of atoms with randomly changing positions exhibits coherent and incoherent scattering. We show that an atomic cloud of subwavelength dimensions can be modeled as a single scatterer where both coherent and incoherent components…
The derivative discontinuity of the exchange-correlation functional of density-functional theory is cast as the difference of two types of electron affinities. We show that standard Kohn-Sham calculations can be used to calculate both…
The principle of maximum entropy (MaxEnt) applies to the canonical ensemble related to the number of particles, known as the $\mathcal{N}$-ensemble. This concept pertains to physical domains (or basins) that are treated as open systems…
We construct product formulas for exponentials of commutators and explore their applications. First, we directly construct a third-order product formula with six exponentials by solving polynomial equations obtained using the operator…
We use density functional theory (DFT) to investigate the electronic structure and chemical properties of gold nanoparticles. Different structural families of clusters are compared. For up to 60 atoms we optimize structures using DFT-based…
Addition chains are a classical construction for fast exponentiation and related computation problems. In this paper, we study a chain for a fixed integer $n$ by decomposing each generator into a \emph{determiner} and a \emph{regulator}…
We propose a new method of the $\beta$-$\gamma$ constraint for quadrupole deformation in antisymmetrized molecular dynamics (AMD) to describe various cluster and shell-model structures in the ground and excited states of light nuclei. We…
We show that several important concepts of descriptive chemistry, such as atomic shells, bonding electron pairs and lone electron pairs, may be described in terms of {\it quantum stress focusing}, i.e. the spontaneous formation of…
General method is suggested to find non-relativistic and relativistic matrix elements of one- and two-electron operators for any number of open shells in atom, requiring neither coefficients of fractional parentage nor unit tensors. It is…
Using a real-space high order finite-difference approach, we investigate the electronic structure of large spherical silicon nanoclusters. Within Kohn-Sham density functional theory and using pseudopotentials, we report the self-consistent…
An efficient all-electron G$^0$W$^0$ method and a quasiparticle selfconsistent GW (QSGW) method for molecules are proposed in the molecular orbital space with the full random phase approximation. The convergence with basis set is examined.…
Many applications in genetic analyses utilize sampling distributions, which describe the probability of observing a sample of DNA sequences randomly drawn from a population. In the one-locus case with special models of mutation such as the…