Related papers: A relativistic third-order algebraic diagrammatic …
Based on the leading-order covariant pionless effective field theory, a relativistic nuclear Hamiltonian is derived and solved using the variational Monte Carlo approach for $A\le 4$ nuclei by representing the nuclear many-body wave…
In the three-dimensional flat space, a classical Hamiltonian, which has five functionally independent integrals of motion, including the Hamiltonian, is characterized as superintegrable. Kalnins, Kress and Miller (J. Math. Phys. 48 (2007),…
We carry out first-principle calculations of scalar and tensor components of the static electric dipole polarizabilities of six low-lying states of lithium (Li), sodium (Na) and potassium (K) alkali atoms in the linear response approach.…
We derive coupled-cluster equations for three-body Hamiltonians. The equations for the one- and two-body cluster amplitudes are presented in a factorized form that leads to an efficient numerical implementation. We employ low-momentum two-…
The diffusion Monte Carlo (DMC), auxiliary field quantum Monte Carlo (AFQMC), and equation-of-motion coupled cluster (EOM-CC) methods are used to calculate the electron binding energy (EBE) of the non-valence anion state of a model…
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…
The four (electro-magnetic, weak, strong and gravitational) interactions are described by singular Lagrangians and by Dirac-Bergmann theory of Hamiltonian constraints. As a consequence a subset of the original configuration variables are…
Dielectronic recombination resonance strengths, energy-differential cross sections, and recombination rate coefficients are calculated fully relativistically for Fe$^{2+}$ ions. The ground-state and resonance energies are determined using…
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…
We present precise values of electric polarizabilities for the ground state of Zn due to second-order dipole and quadrupole interactions, and due to third-order dipole-quadrupole interactions. These quantities are evaluated in the linear…
In this paper, we discuss extending the sub-system embedding sub-algebra coupled cluster (SESCC) formalism and the double unitary coupled cluster (DUCC) Ansatz to the time domain. An important part of the analysis is associated with proving…
Electronic correlations in the ground state of an idealized infinite-layer high-Tc compound are computed using the ab-initio method of local ansatz. Comparisons are made with the local-density approximation (LDA) results, and the…
We investigate the role of the electron correlation effects in the calculations of the electric dipole polarizabilities (\alpha) of elements belonging to three different groups of periodic table. To understand the propagation of the…
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 lay out the extension of range-separated density-functional theory to a four-component relativistic frame-work using a Dirac-Coulomb-Breit Hamiltonian in the no-pair approximation. This formalism combines a wave-function method for the…
We present a new theoretical approach for the simulations of X-ray photoelectron spectra of strongly correlated molecular systems that combines multireference algebraic diagrammatic construction theory (MR-ADC) [J. Chem. Phys., 2018, 149,…
We use recently developed method of accurate atomic calculations which combines linearized single-double coupled cluster method with the configuration interaction technique to calculate ionisation potentials, excitation energies, static…
Geometric relativistc interactions in a new geometric unified theory are classified using the dynamic holonomy groups of the connection. Physical meaning may be given to these interactions if the frame excitations represent particles. These…
We consider a fully quadratic vibronic model Hamiltonian for studying photoinduced electronic transitions through conical intersections. Using a second order perturbative approximation for diabatic couplings we derive an analytical…
We report the synthesis via an indium flux method of a novel single-crystalline compound Rh3In3.4Ge3.6 that belongs to the cubic Ir3Ge7 structure type. In Rh3In3.4Ge3.6, the In and Ge atoms choose to preferentially occupy, respectively, the…