Related papers: Calculation of hyperfine structure constants of sm…
The symmetry-projected Hartree--Fock ansatz for the electronic structure problem can efficiently account for static correlation in molecules, yet it is often unable to describe dynamic correlation in a balanced manner. Here, we consider a…
Finding Minimum Energy Configurations (MECs) is essential in fields such as physics, chemistry, and materials science, as they represent the most stable states of the systems. In particular, identifying such MECs in multi-component alloys…
Using the atomistic tight-binding method in combination with symmetry analysis and extended effective mass theory we derive a phenomenological model for the fine structure of the ground electron and hole states in $[111]$-grown PbX, X=S,Se…
A Cholesky decomposition (CD)-based implementation of relativistic two-component coupled-cluster (CC) and equation-of-motion CC (EOM-CC) methods using an exact two-component Hamiltonian augmented with atomic-mean-field spin-orbit integrals…
The generator coordinate method (GCM) casts the wavefunction as an integral over a weighted set of non-orthogonal single determinantal states. In principle this representation can be used like the configuration interaction (CI) or shell…
The scalar and vector Laplacians are basic operators in physics and engineering. In applications, they show up frequently perturbed by lower-order terms. The effect of such perturbations on mixed finite element methods in the scalar case is…
The relativistic coupled-cluster (RCC) theory has been applied recently to a number of heavy molecules to determine their properties very accurately. Since it demands large computational resources, the method is often approximated to…
We calculate the decay constants of light and heavy-light pseudoscalar and vector mesons with improved soft-wall holographic wavefuntions, which take into account the effects of both quark masses and dynamical spins. We find that the…
We calculate the hyperfine structure constant for the Eu isotopes with shell model wave functions. The calculated results are compared with those predicted by the Moskowitz-Lombardi (M-L) empirical formula. It turns out that the two…
We study the electron correlation effects in the calculations of isotope shifts in Na and Mg+ using the relativistic coupled-cluster method. The trends of the correlation effects are explicitly discussed and comparison of the present…
In this paper we present an approach aimed at calculating the optical dielectric constant of crystalline insulators both at the Hartree-Fock, and correlated levels. Our scheme employs a real-space methodology, employing Wannier functions as…
Density-functional based tight-binding is a powerful method to describe large molecules and materials. Metal-Organic Frameworks (MOFs), materials with interesting catalytic properties and with very large surface areas have been developed…
Point-ion models have been extensively used to determine "hole numbers" at copper and oxygen sites in high-temperature superconducting cuprate compounds from measured nuclear quadrupole frequencies. The present study assesses the…
The coupled cluster calculations with accounting for relativistic effects to study spectroscopic and chemical properties of element 120 (E120) are performed. Similar calculations for Ba are also done and they are in a good agreement with…
We calculate the coupling constants between the light vector mesons and heavy baryons within the framework of the light-cone QCD sum rule in the leading order of heavy quark effective theory. Most resulting sum rules are stable with the…
The Dirac-Hartree-Fock plus many-body perturbation theory (DHF+MBPT) method has been used to calculate hyperfine structure constants for Fr. Calculated hyperfine structure anomaly for hydrogen-like ion has been shown to be in good agreement…
We study the decay constants of pseudoscalar and vector $B$ meson in the framework of light-cone quark model (LCQM). We apply the variational method to the relativistic Hamiltonian with the Gaussian-type trial wave function to obtain the…
Starting in 2001, the MILC Collaboration began a large scale calculation of heavy-light meson decay constants using clover valence quarks on ensembles of three flavor configurations. For the coarse configurations, with a=0.12 fm, eight…
Quantum-chemical calculations aimed at deriving magnetic coupling constants in exchange-coupled spin clusters commonly utilize a broken-symmetry (BS) approach. This involves calculating several distinct collinear spin configurations,…
The central problem in electronic structure theory is the computation of the eigenvalues of the electronic Hamiltonian -- an unbounded, self-adjoint operator acting on a Hilbert space of antisymmetric functions. Coupled cluster (CC)…