Related papers: Relativistic Equation of Motion Coupled-Cluster Me…
The analytic equation of state of nonideal Coulomb plasmas consisting of pointlike ions immersed in a polarizable electron background (physics/9807042) is improved, and its applicability range is considerably extended. First, the fit of the…
We present two methods for characterization of motional-mode configurations that are generally applicable to the weak and strong-binding limit of single or multiple trapped atomic ions. Our methods are essential to realize control of the…
We present the implementation of quadratic response theory based upon the relativistic equation-of-motion coupled cluster method. We showcase our implementation, whose generality allows us to consider both time-dependent and…
In the present paper, we propose a variational average-atom model of electron-ion plasma performing a quantum treatment of bound electrons and accounting for correlations (VAAQBEC). This model addresses the correlation functions in a…
We have developed a relativistic coupled-cluster theory to incorporate nuclear spin-dependent interaction Hamiltonians perturbatively. In this theory, the coupled-cluster operators in the electronic sector are defined as tensor operators of…
We have presented the theory, implementation, and benchmark results for the one-electronic variant of spin-free exact two-component (SFX2C1e) linear response coupled cluster (LRCCSD) theory for static and dynamic polarizabilities of atoms…
We present a quantum linear response (qLR) approach within an active-space framework for computing indirect nuclear spin-spin coupling constants, a key ingredient in NMR spectra predictions. The method employs the unitary coupled cluster…
Ionization of highly charged relativistic ions by neutral atoms and ions is considered. Numerical results of recently developed computer codes based on the relativistic Born and the equivalent-photon approximations are presented. The…
A variational solution procedure is reported for the many-particle no-pair Dirac-Coulomb-Breit Hamiltonian aiming at a parts-per-billion (ppb) convergence of the atomic and molecular energies, described within the fixed nuclei…
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…
With increasing demand for accurate calculation of isotope shifts of atomic systems for fundamental and nuclear structure research, an analytic energy derivative approach is presented in the relativistic coupled-cluster theory framework to…
We present a tight-binding potential for transition metals, carbon, and transition metal carbides, which has been optimized through a systematic fitting procedure. A minimal basis, including the s, p electrons of carbon and the d electrons…
We investigate the accuracy of a number of wavefunction based methods at the heart of quantum chemistry for metallic systems. Using Hartree-Fock as a reference, perturbative (M{\o}ller-Plesset, MP) and coupled cluster (CC) theories are used…
We consider the quantum simulation of relativistic quantum mechanics, as described by the Dirac equation and classical potentials, in trapped-ion systems. We concentrate on three problems of growing complexity. First, we study the…
We theoretically characterize interactions, energetics, and chemical reaction paths in ionic two-body and three-body systems of alkali-metal and alkaline-earth-metal atoms in the context of modern experiments with cold hybrid ion-atom…
An adaptation of the full configuration interaction quantum Monte Carlo (FCIQMC) method is presented, for correlated electron problems containing heavy elements and the presence of significant relativistic effects. The modified algorithm…
We discuss the analytic and diagrammatic structure of ionization potential (IP) and electron affinity (EA) equation-of-motion coupled-cluster (EOM-CC) theory, in order to put it on equal footing with the prevalent $GW$ approximation. The…
Quantum embedding methods have recently developed significantly to model large molecular structures. This work proposes a novel wave function theory in density functional theory (WTF-in-DFT) embedding scheme based on pair-coupled cluster…
We present high accuracy relativistic coupled cluster calculations of the first and second ionisation potentials and the electron affinity of the heaviest element in the Periodic Table, Og. The results were extrapolated to the basis set…
Quantum transition probabilities and quantum entanglement for two-qubit states of a four level trapped ion quantum system are computed for time-evolving ionic states driven by Jaynes-Cummings Hamiltonians with interactions mapped onto a…