Related papers: Case studies of atomic properties using coupled-cl…
The existence of permanent electric dipole moments (EDMs) and magnetic quadrupole moments (MQMs) violate both time reversal invariance ($T$) and parity ($P$). Following the $CPT$ theorem they also violate combined $CP$ symmetry. Nuclear EDM…
The measurement of the electric dipole moment (EDM) is an excellent test of the standard model of particle physics, and the detection of a finite value is signal of a new source of CP violation beyond it. Among systems for which the EDM can…
In this chapter we focus first on the theoretical methods and relevant computational approaches to calculate the electronic structure of atoms, molecules, and clusters containing heavy elements for which relativistic effects become…
Simulating molecules using the Variational Quantum Eigensolver method is one of the promising applications for NISQ-era quantum computers. Designing an efficient ansatz to represent the electronic wave function is crucial in such…
We calculated the magnetic dipole and the electric quadrupole hyperfine interaction constants of 3s3p $^{3,1}P^o_1$ states and the isotope shift, including mass and field shift, factors for transitions from these two states to the ground…
We have performed systematic large-scale all-electron correlated calculations on boron Bn, aluminum Aln and magnesium Mgn clusters (n=2--5), to study their linear optical absorption spectra. Several possible isomers of each cluster were…
We report a new technique to determine the van der Waals coeffcients of lithium (Li) atoms based on the relativistic coupled-cluster theory. These quantities are determined using the imaginary parts of the scalar dipole and quadrupole…
Metallic solids are a challenging target for wavefunction-based electronic structure theories and have not been studied in great detail by such methods. Here, we use coupled-cluster theory with single and double excitations (CCSD) to study…
In order to investigate physical properties around a ferromagnetic (FM) quantum transition point and a tricritical point (TCP) in the itinerant-electron metamagnetic compound UCoAl, we have performed the $^{59}$Co nuclear quadrupole…
Constant potential method molecular dynamics simulation (CPM MD) enables the accurate modelling of atomistic electrode charges when studying the electrode-electrolyte interface at the nanoscale. Here we extend the theoretical framework of…
We propose a new variational method for describing nuclear matter from nucleon-nucleon interaction. We use the unitary correlation operator method (UCOM) for central correlation to treat the short-range repulsion and further include the…
Atomic spectroscopy is used to search for the space-time variation of fundamental constants which may be due to an interaction with scalar and pseudo-scalar (axion) dark matter. In this letter, we study the effects which are produced by the…
We calculate cohesive properties of LiF, NaF, KF, LiCl, NaCl, and KCl with ab-initio quantum chemical methods. The coupled-cluster approach is used to correct the Hartree-Fock crystal results for correlations and to systematically improve…
Theory can provide important support at all the stages of spectroscopic experiments, from planning the measurements to the interpretation of the results. Such support is particularly valuable for the challenging experiments on heavy,…
We have employed equation-of-motion coupled-cluster (EOM-CC) method in the four-component relativistic theory framework to understand roles of electron correlation effects in the $\textit{ab initio}$ estimations of electric dipole…
We calculate the electric dipole moment (EDM) of the nuclei $^7$Li and $^{11}$B in the cluster model with $\alpha$ ($^4$He) and triton ($^3$H) clusters as degrees of freedom. The $^7$Li and $^{11}$B nuclei are treated in the two- and…
Electron scattering is an effective method to study the nuclear structure. For the odd-$A$ nuclei with proton holes in the outmost orbits, we investigate the contributions of proton holes to the nuclear quadrupole moments $Q$ and magnetic…
We investigate ultrarelativistic collisions of the 12C nucleus with heavy targets and show that the harmonic flow measures based on ratios of cumulant moments are particularly suited to study the intrinsic deformation of the 12C wave…
The electronic properties of one-dimensional clusters of N atoms or molecules have been studied. The model used is similar to the Kronig-Penney model with the potential offered by each ion being approximated by an attractive delta function.…
Motivated by recent developments in conformal field theory (CFT), we devise a Quantum Monte Carlo (QMC) method to calculate the moments of the partially transposed reduced density matrix at finite temperature. These are used to construct…