Related papers: Accurate atomic correlation and total energies for…
We introduce a new augmented adaptation of the recently developed full coupled-cluster reduction (FCCR) with a second-order perturbative correction, abbreviated as FCCR(2). FCCR is a selected coupled-cluster expansion aimed at optimally…
We use a combination of perturbation theory, holography, supersymmetric localization, integrability, and numerical conformal bootstrap methods to constrain the energy-energy correlator in $\text{SU}(N_c)$ ${\mathcal N}=4$ SYM at finite…
The energy-energy correlation (EEC) measures the angular distribution of the energy that flows through two calorimeters separated by some relative angle in the final state created by a source. We study this observable in the limit of small…
We propose a simple scheme to construct composition-dependent interatomic potentials for multicomponent systems that when superposed onto the potentials for the pure elements can reproduce not only the heat of mixing of the solid solution…
Energies for the lowest 56 levels, belonging to the 3s$^2$3p, 3s3p$^2$, 3p$^3$, 3s$^2$3d, 3s3p3d, 3s$^2$4$\ell$ and 3s$^2$5$\ell$ configurations of Si II, are calculated using the {\sc grasp} (General-purpose Relativistic Atomic Structure…
Energy-energy correlators (EECs), which are energy-weighted cross-sections of particle pairs, offer incisive probes into QCD dynamics, across the full scale of jet evolution, by separating energy scales in the jet fragmentation through the…
In this contribution we give a short overview of the new Coherent Exclusive Exponentiation (CEEX) which is implemented in the new \KK MC event generator for the process $e^+e^-\to f\bar{f} +n\gamma$, $f=\mu,\tau,d,u,s,c,b$ with validity for…
In this work we consider a numerically solvable model of a two-electron diatomic molecule to study a recently proposed approximation based on the density-functional theory of so-called strictly correlated electrons (SCE). We map out the…
Mercury (Hg) and superheavy element copernicium (Cn) are investigated using equation-of-motion relativistic coupled-cluster (EOM-RCC) and configuration interaction plus many-body perturbation theory (CI+MBPT) methods. Key atomic properties…
Reliable computational methodologies and basis sets for modeling x-ray spectra are essential for extracting and interpreting electronic and structural information from experimental x-ray spectra. In particular, the trade-off between…
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…
We employ quantum Monte Carlo to obtain chemically accurate vertical and adiabatic excitation energies, and equilibrium excited-state structures for the small, yet challenging, formaldehyde and thioformaldehyde molecules. A key ingredient…
Accurate total reaction cross section models are important to achieving reliable predictions from spallation and transport codes. The latest version of the Cascade Exciton Model (CEM) as incorporated in the code CEM03.03, and the Monte…
The capability of density-functional theory to deal with the ground-state of strongly correlated low-dimensional systems, such as semiconductor quantum dots, depends on the accuracy of functionals developed for the exchange and correlation…
An interesting question in physics is how the correlation energy of atoms evolves upon forming a solid. Here, we address this problem for a specific case of double-layer FeSe. We used many-body wavefunction-based quantum Monte Carlo (QMC)…
To follow up on the unexpectedly-good performance of several coupled-cluster models with approximate inclusion of 3-body clusters [J. Chem. Phys. 151, 064102 (2019)] we performed a more complete assessment of the 3CC method [J. Chem. Phys.…
The recently proposed participant dissipating effective-energy approach is applied to describe the dependence on centrality of the multiplicity of charged particles measured in heavy-ion collisions at the collision energies up to the…
Methods of the explicitly correlated F12 approach are applied to the problem of calculating the uncoupled second-order dispersion energy in symmetry-adapted perturbation theory. The accuracy of the new method is tested for noncovalently…
We have developed a fast, accurate and generally applicable method for inferring the power spectrum and its uncertainties from maps of the cosmic microwave background (CMB) in the presence of inhomogeneous and correlated noise. For maps…
We calculate the correlation energy of a two-dimensional homogeneous electron gas using several available approximations for the exchange-correlation kernel $f_{\rm xc}(q,\omega)$ entering the linear dielectric response of the system. As in…