Related papers: Highly Accurate Expectation Values Using High-Orde…
The electric dipole moment of atomic $^{199}$Hg induced by the nuclear Schiff moment and tensor-pseudotensor electron-nucleus interactions has been calculated. For this, we have developed and employed a novel method based on the…
The method of Q-cumulants has been shown as a powerful tool to study the fine details of the azimuthal anisotropies in high-energy nucleus-nucleus collisions. A new method for the fast calculation of arbitrary order Q-cumulant $v_{n}\{2k\}$…
Accurate predictions for hydrogen molecular levels require the treatment of electrons and nuclei on an equal footing. While nonrelativistic theory has been effectively formulated this way, calculation of relativistic and quantum…
We present a simple description of the energy density profile created in a nucleus-nucleus collision, motivated by high-energy QCD. The energy density is modeled as the sum of contributions coming from elementary collisions between…
The role of the exchange-correlation potential and the exchange-correlation kernel in the calculation of excitation energues from time-dependent density functional theory is studied. Excitation energies of the He and Be atoms are…
We present a unified variational treatment of the electric quadrupole (E2) matrix elements, Einstein coefficients, and line strengths for general open-shell diatomic molecules in the general purpose diatomic code \Duo. Transformation…
The electric dipole moment (EDM) enhancement factor of atomic Tl is of considerable interest as it has been used in determining the most accurate intrinsic electron EDM limit to date. However, the value of this quantity varies from $-179$…
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…
We discuss the calculation of collective excitations in atomic clusters using the time-dependent local density approximation. In principle there are many formulations of the TDLDA, but we have found that a particularly efficient method for…
Multipole moments are the first order responses of the energy to spatial derivatives of the electric field strength. The quality of density functional theory (DFT) prediction of molecular multipole moments thus characterizes errors in…
We consider higher-order QCD corrections to the production of high-mass systems in hadron collisions within the transverse-momentum (q$_{\rm T}$) subtraction formalism. We present a method to consistently remove the linear power corrections…
The molecular electric dipole, quadrupole and octupole moments of a selected set of 21 spin-compensated molecules are determined employing the extended version of the Piris natural orbital functional 6 (PNOF6), using the triple-$\zeta$…
Electric quadrupole moments of the metastable nd3/2 and nd5/2 states of Ca+, Sr+, and Ba+ are calculated using the relativistic all-order method including all single, double, and partial triple excitations of the Dirac-Hartree-Fock wave…
The aim of this work is to develop the relevant formalism for performing coupled-cluster (CC) calculations in nuclear matter and neutron star matter, including thereby important correlations to infinite order in the interaction and testing…
In this paper we describe the present status and our plans for the realization of next phases of the CalcPHEP project aimed at the theoretical support of experiments at modern and future accelerators: TEVATRON, LHC, electron Linear…
In this paper, we apply the recently developed ab initio renormalized excitonic method (REM) to the excitation energy calculations of various molecular aggregates, through the extension of REM to the time-dependent density functional theory…
Excitation energies and transition probabilities of the first 2+ excitations in even lead, tin and nickel isotopes are calculated within the self-consistent Theory of Finite Fermi Systems based on the Energy Density Functional by Fayans et…
A new method that accurately describes strongly correlated states and captures dynamical correlation is presented. It is derived as a modification of coupled-cluster theory with single and double excitations (CCSD) through consideration of…
Converged results for E2 observables are notoriously challenging to obtain in ab initio no-core configuration interaction (NCCI) approaches. Matrix elements of the E2 operator are sensitive to the large-distance tails of the nuclear wave…
We develop an energy calculation algorithm leveraging quantum phase difference estimation (QPDE) scheme and a tensor-network-based unitary compression method in the preparation of superposition states and time-evolution gates. Alongside its…