Related papers: Computing the dipole polarizability of 48Ca with i…
We investigate the accuracies of different coupled cluster levels in a finite model solid, the 14 electron spin-non-polarised uniform electron gas. For densities between $\mathrm{r}_\mathrm{s}$ = 0.5 $\mathrm{a}_\mathrm{0}$ and…
The relativistic coupled-cluster theory has been employed to calculate the magnetic dipole and electric quadrupole hyperfine structure constants for the stable isotopes $^{45}$Sc and $^{89}$Y. The role of electron correlation is found to be…
We reexamine $\Delta$CCSD, a state-specific coupled-cluster (CC) with single and double excitations (CCSD) approach that targets excited states through the utilization of non-Aufbau determinants. This methodology is particularly efficient…
The issues of electronic polarizability in molecular dynamics simulations are discussed. We argue that the charges of ionized groups in proteins, and charges of ions in conventional non-polarizable force fields such as CHARMM, AMBER,…
We develop a new method to describe properties of truly open-shell nuclei. This method is based on single-reference coupled-cluster theory and the equation-of-motion method with extensions to nuclei with $A\pm 2$ nucleons outside a closed…
This work presents a series of highly-accurate excited-state properties obtained using high-order coupled-cluster (CC) calculations performed with a series of diffuse containing basis sets, as well as extensive comparisons with experimental…
The magnetic dipole and electric quadrupole hyperfine constants of Aluminium ($^{27}Al$) atom are computed using the relativistic coupled cluster (CC) and unitary coupled cluster (UCC) methods. Effects of electron correlations are…
The nuclear electric polarizability is theoretically analyzed using a sum rule derived from the longitudinal part of the forward Compton amplitude. Beyond the leading dipole contribution, this approach leads to the presence of…
Magnetic-dipole (M1) excitations of $^{18}$O and $^{42}$Ca nuclei are investigated within a relativistic nuclear energy density functional framework. In our last work \cite{2019OP}, these nuclei are found to have unique M1 excitation and…
In this paper, we scrutinize the ability of seniority-zero wavefunction-based methods to model different types of non-covalent interactions, such as hydrogen bonds, dispersion, and mixed non-covalent interactions as well as prototypical…
A method and codes for two-step correlation calculation of heavy-atom molecules have been developed, employing the generalized relativistic effective core potential and relativistic coupled cluster (RCC) methods at the first step, followed…
Charge-dependent azimuthal particle correlations with respect to the second-order event plane in pPb and PbPb collisions at a nucleon-nucleon center-of-mass energy of 5.02 TeV have been studied with the CMS experiment at the LHC. The…
We present results of the first-principles calculation of Cs dipole static polarizabilities for the Ns (N = 6 - 12), Np_j (N = 6 - 10), and Nd_j (N = 5 - 10) states using the relativistic all-order method. In our implementation of the…
New ab initio potential energy surfaces for the doublet pi ground electronic state of the Ar-SH complex are presented, calculated at the RCCSD(T)/aug-cc-pV5Z level. Weakly bound rotation-vibration levels are calculated using coupled-channel…
We present high-precision ab initio calculations of the static and dynamic polarizability of the barium monohydroxide ($^{138}$BaOH) molecule, using relativistic coupled-cluster theory. By thoroughly investigating the dependence of the…
Wave functions based on electron-pair states provide inexpensive and reliable models to describe quantum many-body problems containing strongly-correlated electrons, given that broken-pair states have been appropriately accounted for by,…
The accurate calculation of excited state properties of interacting electrons in the condensed phase is an immense challenge in computational physics. Here, we use state-of-the-art equation-of-motion coupled-cluster theory with single and…
Most nuclear structure calculations, even for full configuration interaction approaches, are performed within truncated model spaces. These require consistent transformations of the Hamiltonian and operators to account for the missing…
The double ionization potential (DIP) equation-of-motion (EOM) coupled-cluster (CC) method with a full treatment of 4-hole-2-particle (4$h$-2$p$) correlations and triply excited clusters, abbreviated as DIP-EOMCCSDT(4$h$-2$p$), and its…
We present electric dipole polarizabilities ($\alpha_d$) of the alkali-metal negative ions, from H$^-$ to Fr$^-$, by employing four-component relativistic many-body methods. Differences in the results are shown by considering Dirac-Coulomb…