Related papers: Relativistic quintuple-zeta basis sets for the p b…
In this work we develop new finite element discretisations of the shear-deformable Reissner--Mindlin plate problem based on the Hellinger-Reissner principle of symmetric stresses. Specifically, we use conforming Hu-Zhang elements to…
We present a systematic study of the performance of numerical pseudo-atomic orbital basis sets in the calculation of dielectric matrices of extended systems using the self-consistent Sternheimer approach of [F. Giustino et al., Phys. Rev. B…
Localization of molecular orbitals finds its importance in the representation of chemical bonding (and anti-bonding) and in the local correlation treatments beyond mean-field approximation. In this paper, we generalize the intrinsic atomic…
This work presents a first time accurate calculation of the magnetic dipole hyperfine structure constants for the ground state and some low-lying excited states of Pb$^+$. By comparing different levels of approximation with experimental…
This review addresses the practical convergence of the ChPT series in the p-regime. In the SU(2) framework there is a number of new results, and improved estimates of \bar\ell_3 and \bar\ell_4 are available. In the SU(3) framework few new…
Electronic structure methods for accurate calculation of molecular properties have a high cost that grows steeply with the problem size, therefore, it is helpful to have the underlying atomic basis functions that are less in number but of…
Core-level spectra of 1s electrons of elements heavier than Ne show significant relativistic effects. We combine advances in orbital optimized DFT (OO-DFT) with the spin-free exact two-component (X2C) model for scalar relativistic effects,…
We illustrate how the systematic inclusion of multi-spin correlations of the quantum spin-lattice systems can be efficiently implemented within the framework of the coupled-cluster method by examining the ground-state properties of both the…
This paper presents the derivation of a kinetic-balance condition for explicitly correlated basis functions employed in semi-classical relativistic calculations. Such a condition is important to ensure variational stability in algorithms…
It is shown that four-component (4C), quasi-four-component (Q4C), and exact two-component (X2C) relativistic Hartree-Fock (HF) equations can be implemented in an unified manner, by making use of the atomic nature of the small components of…
A new family of Gaussian-type basis sets named sigma basis sets is presented and preliminarily tested. Sigma basis sets for H, C, N, O and P are reported and their performance is tested in some atomic and molecular calculations.
We consider ground state energies (GSE) of multipartite $p$-spin models. Relying on partially lifted random duality theory (pl RDT) concepts we introduce an analytical mechanism that produces easy to compute lower and upper GSE bounds for…
In this paper, we consider the Dirac-Hartree-Fock equations for system has many-particles. The difficulties associated with Gaussians model are likely to be more complex in relativistic Dirac-Hartree-Fock calculations. To processing these…
The total atomization energy of a molecule is the thermochemical cognate of the heat of formation in the gas phase, its most fundamental thermochemical property. We decompose it into different components and provide a survey of them. It…
Atomic cluster expansion (ACE) methods provide a systematic way to describe particle local environments of arbitrary body order. For practical applications it is often required that the basis of cluster functions be symmetrized with respect…
In this study, we present a general workflow that enables the automatic generation of auxiliary density basis sets for all elements of the periodic table (from H to Og) to facilitate the general applicability of relativistic Dirac-Kohn-Sham…
The concepts of localizable set, localization of a ring and a module at a localizable set are introduced and studied. Localizable sets are generalization of Ore sets and denominator sets, and the localization of a ring/module at a…
A thorough consideration of the relation between the lattice parameters of 185 binary and ternary spinel compounds, on one side, and ionic radii and electronegativities of the constituting ions, on the other side, allowed for establishing a…
New low-order $H(\textrm{div})$-conforming finite elements for symmetric tensors are constructed in arbitrary dimension. The space of shape functions is defined by enriching the symmetric quadratic polynomial space with the $(d+1)$-order…
Rigorous quantum formulation of the Parity-Time (PT) symmetry phenomenon in the RF/microwave regime for a coupled coil resonators with lump elements has been presented. The coil resonator is described by the lump-element model that consists…