Related papers: Highly Accurate Expectation Values Using High-Orde…
Spectroscopic properties of molecules holds great importance for the description of the molecular response under the effect of an UV/Vis electromagnetic radiation. Computationally expensive ab initio (e.g. MultiConfigurational SCF, Coupled…
We develop a quartic-scaling implementation of coupled-cluster singles and doubles based on low-rank tensor hypercontraction (THC) factorizations of both the electron repulsion integrals (ERIs) and the doubles amplitudes. This extends our…
We propose an approach to build `full-frequency' quasiparticle spectra from conservation of a set of static expectation values. These expectation values define the moments of the spectral distribution, resulting in an efficient and…
We present a comprehensive analysis of the deuteron charge and quadrupole form factors based on the latest two-nucleon potentials and charge density operators derived in chiral effective field theory. The single- and two-nucleon…
We develop computationally affordable and encoding independent gradient evaluation procedures for unitary coupled-cluster type operators, applicable on quantum computers. We show that, within our framework, the gradient of an expectation…
A number of iterative and perturbative approximations to the full equation-of-motion coupled cluster method with single, double, and triple excitations (EOM-CCSDT) are evaluated in the context of calculating the K-edge core-excitation and…
Fourth-order many-body corrections to matrix elements for atoms with one valence electron are derived. The obtained diagrams are classified using coupled-cluster-inspired separation into contributions from n-particle excitations from the…
Quasi-forbidden electronic transitions in atoms and quasi-degenerate vibronic transitions in molecules serve as powerful probes of hypothetical temporal variations of fundamental constants. Computation of the sensitivity of a transition to…
In the present work the electroproduction for diffractive $\rho$ and $\phi$ mesons by considering AdS/QCD correspondence and Color Glass Condensate (CGC) approximation are studied with respect to the associated dipole cross section, whose…
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…
The whole Al-Li phase diagram is predicted from first principles calculations and statistical mechanics including the effect of configurational and vibrational entropy. The formation enthalpy of different configurations at different…
A scheme is developed for creating pseudopotentials for use in correlated-electron calculations. Pseudopotentials for the light elements H, Li, Be, B, C, N, O, and F, are reported, based on data from high-level quantum chemical…
We report on a new fully differential calculation of the next-to-next-to-leading-order (NNLO) QCD radiative corrections to the production of top-quark pairs at hadron colliders. The calculation is performed by using the $q_T$ subtraction…
We apply a recently developed method (V. A. Dzuba, PRA 90, 012517 (2014); J. S. M. Ginges and V. A. Dzuba, PRA 91, 042505 (2015)) to calculate energy levels of superheavy elements Uut (Z = 113), Fl (Z = 114), and Fl+. The method combines…
Theory of one-electron transition density matrices has been formulated within the time-independent coupled cluster method for the polarization propagator [R. Moszynski, P. S. \.Zuchowski, and B. Jeziorski, Coll. Czech. Chem. Commun. {\bf…
We assess the applicability of Alchemical Perturbation Density Functional Theory (APDFT) for quickly and accurately estimating deprotonation energies. We have considered all possible single and double deprotonations in one hundred small…
We report the first investigation of the performance of EOM-CC4 -- an approximate equation-of-motion coupled-cluster model which includes iterative quadruple excitations -- for vertical excitation energies in molecular systems. By…
We employ a technique that combines the configuration interaction method with the singles-doubles coupled-cluster method to perform calculation of the energy levels, transition amplitudes, lifetimes, g-factors, and magnetic dipole and…
Machine learning potentials (MLP) have revolutionized the field of atomistic simulations by describing the atomic interactions with the accuracy of electronic structure methods at a small fraction of the costs. Most current MLPs construct…
Highly accurate theoretical predictions of transition energies in the radium monofluoride molecule, $^{226}$RaF and radium cation, $^{226}$Ra$^+$, are reported. The considered transition $X~^2\Sigma_{1/2} \to A~^2\Pi_{1/2}$ in RaF is one of…