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The relation of s-convexity and sets modeling physical quasicrystals is explained for quasicrystals related to quadratic unitary Pisot numbers. We show that 1-dimensional model sets may be characterized by s-convexity for finite set of…
We have investigated the effect of F12 geminals on the basis set convergence of harmonic frequencies calculated using two representative double-hybrid density functionals, namely B2GP-PLYP and revDSD-PBEP86-D4. Like previously found for…
A time dependent variational principle is used to dequantize a second order quadrupole boson Hamiltonian. The classical equations for the generalized coordinate and the constraint for angular momentum are quantized and then analytically…
This study investigates the influence of $\alpha$-cluster structures in relativistic light nuclear collisions. Using a cluster framework, I extract the characteristics of the nucleonic configurations of $^{16}$O and $^{20}$Ne as predicted…
The block structure of double saddle-point problems has prompted extensive research into efficient preconditioners. This paper introduces a novel class of three-by-three block preconditioners tailored for such systems from the…
It is shown that when higher-shell admixtures are included for systems with two valence particles or holes, there are effects which are quite different from those for one-valence-nucleon systems. For example, for nuclei with one valence…
This research paper focuses on the implementation of radial Basis Function (RBF) Support Vector Machines (SVM) for classifying asteroid orbits. Asteroids are important astronomical objects, and their orbits play a crucial role in…
A simple scheme is described for introducing the correct cusps at nuclei into orbitals obtained from Gaussian basis set electronic structure calculations. The scheme is tested with all-electron variational quantum Monte Carlo (VMC) and…
Effects of rotation and valence nucleons in molecular-like linear $\alpha$-chain nuclei are analyzed using a three-dimensional lattice cranking model based on covariant density functional theory. The structure of $^{16}$C and $^{16}$Ne is…
The series expansion formulae are established for the one- and two-center charge densities over complete orthonormal sets of exponential type orbitals introduced by the author. Three-center overlap integrals of appearing in these relations…
In this chapter we focus first on the theoretical methods and relevant computational approaches to calculate the electronic structure of atoms, molecules, and clusters containing heavy elements for which relativistic effects become…
After a brief summary of Double Special Relativity (DSR), we concentrate on a five dimensional procedure, which consistently introduce coordinates and momenta in the corresponding four-dimensional phase space, via a Hamiltonian approach.…
We study orbit-finite systems of linear equations, in the setting of sets with atoms. Our principal contribution is a decision procedure for solvability of such systems. The procedure works for every field (and even commutative ring) under…
The new combined formulas have been established for the complex and real rotation-angular functions arising in the evaluation of two-center overlap integrals over arbitrary atomic orbitals in molecular coordinate system. These formulas can…
We present a nucleus-dependent valence-space approach for calculating ground and excited states of nuclei, which generalizes the shell-model in-medium similarity renormalization group to an ensemble reference with fractionally filled…
Neutral uranium (U I) is a very difficult atom for theoretical calculations due to a large number of valence electrons, six, strong valence-valence and valence-core correlations, high density of states, and relativistic effects.…
Given the widespread use of density functional theory (DFT), there is an increasing need for the ability to model large systems (beyond 1,000 atoms). We present a brief overview of the large-scale DFT code Conquest, which is capable of…
We analytically work out the long-term rates of change of the six osculating Keplerian orbital elements of a test particle acted upon by the Lorentz-violating gravitomagnetic acceleration due to a static body, as predicted by the Standard…
We present a new type of basis set which is local, compact, and orthogonal. The basis functions, called orthlets, are centered at the sites of a lattice and are specifically adapted to represent the system being studied. The adaptability…
Multidimensional model describing the "cosmological" and/or spherically symmetric configuration with n+1 Einstein spaces in the theory with several scalar fields and forms is considered. When electro-magnetic composite p-brane ansatz is…