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We present a comprehensive phenomenological analysis of the calorimetric electron capture (EC) decay spectrum of $^{163}$Ho as measured by the HOLMES experiment. Using high-statistics data, we unfold the instrumental energy resolution from…
Within exact electron density-functional theory, we investigate Kohn-Sham (KS) potentials, orbital energies, and non-interacting kinetic energies of the fractional ions of Li, C and F. We use quantum Monte Carlo densities as input, which…
Exchange-correlation potentials vxc and energy densities exc are derived for integer and fractional electron counts using an orbital-averaged Kohn-Sham inversion procedure. The reference densities for inversion come from full configuration…
The semistochastic heat-bath configuration interaction (SHCI) method is a selected configuration interaction plus perturbation theory method that has provided near-full configuration interaction (FCI) levels of accuracy for many systems…
An eikonal expansion is developed in order to provide systematic corrections to the eikonal approximation through order 1/k^2, where k is the wave number. The expansion is applied to wave functions for the Klein-Gordon equation and for the…
The present study aims at further development of covariant energy density functionals (CEDFs) towards more accurate description of binding energies across the nuclear chart. For the first time, infinite basis corrections to binding energies…
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…
The energy correction associated with the self-energy diagram is the leading (in magnitude) and fundamental (in significance) contribution to the Lamb shift in highly charged ions. Conventional approaches to this correction rely on…
We apply the Effective Field Theory of Large Scale Structure (EFTofLSS) to non-standard models of dark matter with suppressed small-scale structure imprinted by early-time physics, here exemplified by interacting dark matter (IDM) coupled…
The effect of the electron-electron cusp on the convergence of configuration interaction (CI) wave functions is examined. By analogy with the pseudopotential approach for electron-ion interactions, an effective electron-electron interaction…
This is an extended version of the previous paper arXiv:2103.05303 to study entanglement entropy (EE) of a half space in interacting field theories. In the previous paper, we have proposed a novel method to calculate EE based on the notion…
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 basis-set correction method based on density-functional theory consists in correcting the energy calculated by a wave-function method with a given basis set by a density functional. This basis-set correction density functional…
A detailed level collisional-radiative model of the E1 transition spectrum of Ca-like W$^{54+}$ ion has been constructed. All the necessary atomic data has been calculated by relativistic configuration interaction (RCI) method with the…
This work introduces Extent of Violation Indices (EVIs), a novel metric for quantifying how well exchange-correlation functionals adhere to local conditions. Applying EVIs to a diverse set of molecules for GGA functionals reveals widespread…
We present an analytic and numerical study of noise-assisted quantum exciton (electron) transfer (ET) in a bio-complex, consisting of an electron donor and acceptor (a dimer), modeled by interacting continuous electron bands of finite…
The shifted 1/N expansion technique, used by El-Said (Phys. Rev. B 61, 13026 (2000)), to study the relative Hamiltonian of two interacting electrons confined in a quantum dot, is investigated. El-Said's results from SLNT are revised and…
Density functional approximations to the exchange-correlation energy of Kohn-Sham theory, such as the local density approximation and generalized gradient approximations, lack the well-known integer discontinuity, a feature that is critical…
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…
A unitary coupled-cluster (UCC)-based self-consistent electron propagator theory (EPT) is proposed for the description of electron-detached and electron-attached states. Two practical schemes, termed IP/EA-UCC3 and IP/EA-qUCCSD, are…