Related papers: Effects of partial triple excitations in atomic co…
We have implemented an all-particle multireference Fock-space relativistic coupled-cluster theory to probe $6s^2{\;^1}S_{0} - 6s6p{\;^3P^o_{0}}$ clock transition in an even isotope of Pb$^{2+}$. We have computed, excitation energy for…
This study implements the full multicomponent third-order (MP3) and fourth-order (MP4) many-body perturbation theory methods for the first time. Previous multicomponent studies have only implemented a subset of the full contributions and…
Lattice constants and bulk moduli of eleven cubic III-V semiconductors are calculated using an ab initio scheme. Correlation contributions of the valence electrons, in particular, are determined using increments for localized bonds and for…
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 study the effects of higher-order electronic correlations in the systems with particle-hole excited states using a relativistic hybrid method that combines configuration interaction and linearized coupled-cluster approaches. We find the…
The dual exponential coupled cluster (CC) theory proposed by Tribedi et al.[J. Chem. Theory Comput. 2020, 16, 10, 6317-6328] performs significantly better than the coupled cluster theory with singles and doubles excitations (CCSD) due to…
Three earlier relativistic coupled-cluster (RCC) calculations of dipole polarizability ($\alpha_d$) of the Cd atom are not in good agreement with the available experimental value of $49.65(1.65) \ e a_0^3$. Among these two are finite-field…
We extend recently proposed variational coupled-cluster method to describe excitation states of quantum many-body interacting systems. We discuss, in general terms, both quasiparticle excitations and quasiparticle-density-wave excitations…
Roles of electron correlation effects in the determination of attachment energies, magnetic dipole hyperfine structure constants and electric dipole (E1) matrix elements of the low-lying states in the singly charged cadmium ion (Cd$^+$)…
Starting from a suitably modified three-body equation to include dominant medium effects such as self energy corrections and Pauli blocking I present results on several observables relevant for the formation of light clusters in a heavy ion…
An implementation of coupled-cluster (CC) theory to treat atoms and molecules in finite magnetic fields is presented. The main challenges stem from the magnetic-field dependence in the Hamiltonian, or, more precisely, the appearance of the…
Highly charged ions (HCIs) combine compact electronic structure with strong relativistic effects, offering both robustness against external perturbations and enhanced sensitivity to variations of the fine-structure constant. Recent advances…
We calculate for the first time the electric dipole moment (EDM) of the $^6$Li nucleus within the alpha + p + n three-body cluster model using the Gaussian expansion method, assuming the one meson exchange P, CP-odd nuclear forces. It is…
We apply a voltage pulse to electrically excite the incompressible region of a two-dimensional electron liquid in the $\nu=2/3$ fractional quantum Hall state and investigate the collective excitations in both the edge and bulk via…
Striving to define very accurate vertical transition energies, we perform both high-level coupled cluster (CC) calculations (up to CCSDTQP) and selected configuration interaction (sCI) calculations (up to several millions of determinants)…
In the framework of the computational determination of highly-accurate vertical excitation energies in small organic compounds, we explore the possibilities offered by the equation-of-motion formalism relying on the approximate fourth-order…
We propose a new many-body method based on the correlation functions, in which the multiple products of the correlation functions are expanded into the many-body diagrams using the cluster expansion method and every diagram is independently…
The distinguishable cluster approximation applied to coupled cluster doubles equations greatly improves absolute and relative energies. We apply the same approximation to the triples equations and demonstrate that it can also improve…
When a vacancy is created in an inner-valence orbital of a dimer of atoms or molecules, the resulting species can undergo interatomic/intermolecular Coulombic decay (ICD): the hole is filled through a relaxation process that leads to a…
We present an extension of the pair coupled cluster doubles (p-CCD) method to quasiparticles and apply it to the attractive pairing Hamiltonian. Near the transition point where number symmetry gets spontaneously broken, the proposed…