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The Trotterized Unitary Coupled Cluster Single and Double (UCCSD) ansatz has recently attracted interest due to its use in Variation Quantum Eigensolver (VQE) molecular simulations on quantum computers. However, when the size of molecules…
The nucleon energy-energy correlator (NEEC) was proposed in 2209.02080 as a new way of studying nucleon intrinsic dynamics. In this work, we present a detailed derivation of the factorization theorem that enables the measurement of the…
The ionization potential (IP) is an important parameter providing essential insights into the reactivity of chemical systems. IPs are also crucial for designing, optimizing, and understanding the functionality of modern technological…
We describe the computer codes, developed at Vilnius University, for the calculation of electron-impact excitation cross sections, collision strengths, and excitation rates in the plane-wave Born approximation. These codes utilize the…
The strong mixing of close levels with two valence electrons in Be-like xenon greatly complicates ab initio QED calculations beyond the first-order approximation. Due to a strong interplay between the electron-electron correlation and QED…
A new mechanism of nuclear excitation via two-photon electron transitions (NETP) is proposed and studied theoretically. As a generic example, detailed calculations are performed for the $E1E1$ $1s2s\,^1S_0 \rightarrow 1s^2\,^1S_0$…
We present an efficient \textit{ab initio} method for calculating the electronic structure and total energy of strongly correlated electron systems. The method extends the traditional Gutzwiller approximation for one-particle operators to…
The similarity transformed equation of motion coupled cluster (STEOM-CC) method is benchmarked against CC3 and EOM-CCSDT-3 for a large test set of valence excited states of organic molecules studied by Schreiber et al. [M. Schreiber, M.R.…
Nucleon-nucleon ($NN$) interactions based on chiral effective theories are commonly used in ab initio calculations of light nuclei. Here we present a study based on three different NN interactions (up to next-to-next-to-leading order) for…
Parity and time-reversal violating electric dipole moment (EDM) of $^{171}$Yb is calculated accounting for the electron correlation effects over the Dirac-Hartree-Fock (DHF) method in the relativistic Rayleigh-Schr\"odinger many-body…
High-energy nuclear collisions have opened a new experimental method to reveal collective behavior in nuclear ground states through the lens of many-body correlations of nucleons. Using ab initio lattice and variational calculations of…
Following our previous work focussing on compounds containing up to 3 non-hydrogen atoms [\emph{J. Chem. Theory Comput.} {\bfseries 14} (2018) 4360--4379], we present here highly-accurate vertical transition energies obtained for 27…
In the past decade, natural orbital functional (NOF) approximations have emerged as prominent tools for characterizing electron correlation. Despite their effectiveness, these approaches, which rely on natural orbitals and their associated…
Optically addressable molecular triplet spins provide a chemically tunable platform for quantum application, but their coherence is often limited by interactions with surrounding spin baths. Here we demonstrate controlled suppression of…
A new linked cluster expansion for the calculation of ground state observables of complex nuclei with realistic interactions has been developed [1-3]; using the V8' potential [4] the ground state energy, density and momentum distribution of…
Excited states exhibiting double excitation character are notoriously difficult to model using conventional single-reference methods, such as adiabatic time-dependent density-functional theory (TD-DFT) or equation-of-motion coupled cluster…
Strong field processes in the non-relativistic regime are insensitive to the electron spin, i.e. the observables appear to be independent of this electron property. This does not have to be the case for several active electrons where Pauli…
Studies on neutrino-nucleon ($\nu N$) cross sections at different energy scales have regained interest due to increasing importance of precision measurements, as they are needed as an ingredient in all neutrino experiments. In this paper we…
We demonstrate in this research the quasi-monoenergetic electron and proton acceleration through three dimensional particle-in-cell simulations of short petawatt circular polarized laser pulse interactions with near critical density…
The prospects of extracting new physics signals in coherent elastic neutrino--nucleus scattering (CE$\nu$NS) processes are limited by the precision with which the underlying nuclear structure physics, embedded in the weak nuclear form…