Related papers: A relativistic third-order algebraic diagrammatic …
We present a perturbative triples correction to the relativistic quadratic unitary coupled cluster singles and doubles (qUCCSD) method, denoted as qUCCSD[T]. The method builds upon the Hermitian structure of the unitary ansatz and employs a…
We report a complete implementation of the coupled-cluster method with single, double, and triple excitations (CCSDT) where tensor decompositions are used to reduce its scaling and overall computational costs. For the decomposition of the…
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 introduce the electron attachment equation-of-motion pair coupled cluster doubles (EA-EOM-pCCD) ansatz, which allows us to inexpensively compute electron affinities, energies of unoccupied orbitals, and electron attachment spectra. We…
A well known tool in conventional (von Neumann) quantum mechanics is the self-adjoint extension technique for symmetric operators. It is used, e.g., for the construction of Dirac-Hermitian Hamiltonians with point-interaction potentials.…
In this work, we propose an efficient and accurate computational method to evaluate the many-potential $\alpha\left(Z\alpha\right)^{n\ge3}$ vacuum polarization density of hydrogen-like atoms within the finite-basis approximation of the…
The accurate computation of excited states remains a challenge in electronic structure theory, especially for systems with a ground state that requires a multireference treatment. In this work, we introduce a novel equation-of-motion (EOM)…
The fully relativistic multiconfiguration Dirac--Hartree--Fock method is used to compute excitation energies and lifetimes for the 143 lowest states of the $3s^23p^3$, $3s3p^4$, $3s^23p^23d$, $3s3p^33d$, $3p^5$, $3s^23p3d^2$ configurations…
We generalized our approach to the hypernuclei with $A=B=3$ containing one charm or one bottom quark. We derive the relativistic nine-quark equations using the dispersion relation technique. The hypernuclei as the system of interacting…
We present a robust, ab initio method for addressing atom-light interactions and apply it to photoionization of argon. We use a close-coupling ansatz constructed on a multi-configurational Hartree-Fock description of localized states and…
In the presence of a non-vanishing chemical potential the eigenvalues of the Dirac operator become complex. We use a random matrix model approach to calculate analytically all correlation functions at weak and strong non-Hermiticity for…
We study the three-point energy correlator (EEEC), defined as a matrix element of a product of three energy detectors at different locations on the celestial sphere. Lorentz symmetry implies that the EEEC can be decomposed into special…
Linear-response quantum electrodynamical density functional theory (QEDFT) enables the description of molecular spectra under strong coupling to quantized photonic modes, such as those in optical cavities. Recently, this approach was…
Accurate {\it ab initio} calculations have been carried out to study the valence electron removal energies and oscillator strengths of astrophysically important electromagnetic transitions of quadruply ionized vanadium, $V^{4+}$. Many…
Recent advances in laser technology enable to follow electronic motion at its natural time-scale with ultrafast pulses, leading the way towards atto- and femtosecond spectroscopic experiments of unprecedented resolution. Understanding of…
In the present work we report an implementation of the rank-reduced equation-of-motion coupled cluster method with approximate triple excitations (RR-EOM-CC3). The proposed variant relies on tensor decomposition techniques in order to…
We formulate a three-dimensional semi-classical model to address triple and double ionization in three-electron atoms driven by intense infrared laser pulses. During time propagation, our model fully accounts for the Coulomb singularities,…
The relativistic theory for the electric dipole moment (EDM) of paramagnetic atoms arising from the electric dipole moment of the electron is presented. A novel approach using the relativistic coupled-cluster method that incorporates the…
This work develops and illustrates a new method of calculating "chemically accurate" electronic wavefunctions (and energies) via a truncated full configuration interaction (CI) procedure which arguably circumvents the large matrix…
In this study, we report a comprehensive calculation of static dipole polarizabilities for group 12 elements using the finite-field approach in conjunction with the relativistic coupled-cluster method, including single, double, and…