Related papers: Hyperfine coupling constants from internally contr…
The authors have shown in previous contributions that reduced order modeling with optimal cubature applied to finite element square (FE2) techniques results in a reliable and affordable multiscale approach, the HPR-FE2 technique. Such…
We introduce a new augmented adaptation of the recently developed full coupled-cluster reduction (FCCR) with a second-order perturbative correction, abbreviated as FCCR(2). FCCR is a selected coupled-cluster expansion aimed at optimally…
Removal energies and hyperfine constants of the lowest four $ns, np_{1/2}$ and $np_{3/2}$ states in Na, K, Rb and Cs are calculated; removal energies of the n=7--10 states and hyperfine constants of the n=7 and 8 states in Fr are also…
Ammonia is one of the most widely observed molecules in space, and many observations are able to resolve the hyperfine structure due to the electric quadrupole moment of the nitrogen nucleus. The observed spectra often display anomalies in…
Density matrix perturbation theory [Niklasson and Challacombe, Phys. Rev. Lett. 92, 193001 (2004)] is generalized to canonical (NVT) free energy ensembles in tight-binding, Hartree-Fock or Kohn-Sham density functional theory. The canonical…
We investigate configuration-interaction (CI) calculations on a basis of molecular orbitals generated by preliminary density-functional theory (DFT) calculations. We use this CI/DFT framework to improve the modeling of core-excited states…
The self-consistent evaluation of Hubbard parameters using linear-response theory is crucial for quantitatively predictive calculations based on Hubbard-corrected density-functional theory. Here, we extend a recently-introduced approach…
We report on recent results for strongly frustrated quantum $J_1$-$J_2$ antiferromagnets in dimensionality d=1,2,3 obtained by the coupled cluster method (CCM). We demonstrate that the CCM in high orders of approximation allows us to…
The Z-vector method in the relativistic coupled-cluster framework is employed to calculate the parallel and perpendicular components of the magnetic hyperfine structure constant of a few small alkaline earth hydrides (BeH, MgH, and CaH) and…
We employ a plaquette basis-generated by coupling the four spins in a $2\times2$ lattice to a well-defined total angular momentum-for the study of Heisenberg ladders with antiferromagnetic coupling. Matrix elements of the Hamiltonian in…
We demonstrate that the effective Hamiltonians obtained with the downfolding procedure based on double unitary coupled cluster (DUCC) ansatz can be used in the context of Greens function coupled cluster (GFCC) formalism to calculate…
We present a formulation and implementation of second-order quasidegenerate N-electron valence perturbation theory (QDNEVPT2) that provides a balanced and accurate description of spin-orbit coupling and dynamic correlation effects in…
This work presents accurate ab initio determination of the hyperfine splitting for the ground state and few low-lying excited states of 113Cd+; important candidates for the frequency standard in the microwave region, using coupled-cluster…
The development of a novel exact two-component (X2C) scheme with the inclusion of the picture-change correction for the fluctuation potential, the X2Ccorr scheme, is reported, hereby establishing a hierarchy of X2C schemes with systematic…
We investigate hyperfine induced electron spin and entanglement dynamics in a system of two quantum dot spin qubits. We focus on the situation of zero external magnetic field and concentrate on approximation-free theoretical methods. We…
We propose a method for generating high-fidelity multipartite spin-entanglement of ultracold atoms in an optical lattice in a short operation time with a scalable manner, which is suitable for measurement-based quantum computation. To…
Following the strategy developed by the ALPHA collaboration, we present a method to compute non-perturbatively the decay constant of a heavy-light meson in HQET including the 1/m corrections. We start by a matching between HQET and QCD in a…
The low-energy constants, namely the spin stiffness $\rho_s$, the staggered magnetization density ${\cal M}_s$ per area, and the spinwave velocity $c$ of the two-dimensional (2D) spin-1 Heisenberg model on the square and rectangular…
The hyperfine structure constants of the lowest $s$ and $p_{1/2}$ states of superheavy elements Z=119 and Z= 120$^+$ are calculated using {\em ab initio} approach. Core polarization and dominating correlation effects are included to all…
We investigate the momentum-resolved spin and charge susceptibilities, as well as the chemical potential and double occupancy in the two-dimensional Hubbard model as functions of doping, temperature and interaction strength. Through these…