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We present the first application to real molecular systems of the recently proposed linear-response theory for the density-based basis-set correction method [J. Chem. Phys. 158, 234107 (2023)]. We apply this approach to accelerate the…
We discuss the inclusion of relativistic boost corrections into the CBF effective nuclear Hamiltonian, derived from a realistic model of two- and three-nucleon interactions using the formalism of correlated basis functions and the cluster…
In order to interpret precise measurements of molecular properties the finite nuclear mass corrections to the Born-Oppenheimer approximation have to be accounted for. It is shown that they can be obtained systematically in the perturbative…
The random phase approximation (RPA) systematically overestimates the magnitude of the correlation energy and generally underestimates cohesive energies. This originates in part from the complete lack of exchange terms, which would…
The cross-section for $\gamma\gamma\to W^+ W^-$ with arbitrary polarized photons and W bosons is calculated within the electroweak Standard Model including the complete virtual and soft-photonic ${\cal O}(\alpha)$ corrections. We present a…
On the basis of perturbative QCD and the relativistic quark model we calculate relativistic corrections to the double $\eta_c$ meson production in proton-proton interactions at LHC energies. Relativistic terms in the production amplitude…
The GW self-energy method has long been recognized as the gold standard for quasiparticle (QP) calculations of solids in spite of the fact that the neglect of vertex corrections and the use of a DFT starting point lacks rigorous…
The electron pair approximation offers a resource efficient variational quantum eigensolver (VQE) approach for quantum chemistry simulations on quantum computers. With the number of entangling gates scaling quadratically with system size…
Background: Extensions of single-reference (SR) energy-density-functionals (EDFs) to multi-reference (MR) applications involve using the generalized Wick theorem (GWT), which leads to singular energy kernels that cannot be properly…
We recalculate the leading relativistic corrections for the ground electronic state of the hydrogen molecule using variational method with explicitly correlated functions which satisfy the interelectronic cusp condition. The new…
For molecules and solids containing heavy elements, accurate electronic structure calculations require accounting not only for electronic correlations but also for relativistic effects. In molecules, relativity can lead to severe changes in…
Chemical accuracy serves as an important metric for assessing the effectiveness of the numerical method in Kohn--Sham density functional theory. It is found that to achieve chemical accuracy, not only the Kohn--Sham wavefunctions but also…
Nuclear energy density functional theory (DFT) provides a microscopic approach to describing nuclear masses. By incorporating pairing correlations and deformation within DFT, nuclear masses can be predicted with sub-MeV accuracy. A crucial…
The low-energy amplitude of Compton scattering on the bound state of two charged particles of arbitrary masses, charges and spins is calculated. A case in which the bound state exists due to electromagnetic interaction (QED) is considered.…
Two new schemes for computing molecular total atomization energies (TAEs) and/or heats of formation ($\Delta H^\circ_f$) of first-and second-row compounds to very high accuracy are presented. The more affordable scheme, W1 (Weizmann-1)…
We apply the renormalized singles (RS) Green's function in the Bethe-Salpeter equation (BSE)/$GW$ approach to predict accurate neutral excitation energies of molecular systems. The BSE calculations are performed on top of the…
The regularity of the solution of elliptic partial differential equa- tions in a polygonal domain with re-entrant corners is, in general, reduced compared to the one on a smooth convex domain. This results in a best approximation property…
The description of electronic exchange--correlation effects is of paramount importance for many applications in physics, chemistry, and beyond. In a recent Letter, Dornheim \textit{et al.} [\textit{Phys. Rev. Lett.}~\textbf{125}, 235001…
Core-level spectra of 1s electrons of elements heavier than Ne show significant relativistic effects. We combine advances in orbital optimized DFT (OO-DFT) with the spin-free exact two-component (X2C) model for scalar relativistic effects,…
We consider non-relativistic electron correlation energies of heavy noble gas atoms including the superheavy element Og. The corresponding data enables us to quantify fixed-node errors in real space quantum Monte Carlo methods as a function…