Related papers: Does the total energy difference method for modell…
This review presents a concise, yet comprehensive discussion on the evolution of theoretical methods employed to determine the ground and excited states of molecules in weak and strong magnetic fields. The weak-field cases have been studied…
We have performed two kinds of non-linear fitting procedures to the single-particle energies in the $sdgh$ major shell to obtain better shell model results. The low-lying energy eigenvalues of the light Sn isotopes with $A=103-110$ in the…
The bond dissociation energies of a set of 44 3d transition metal-containing diatomics are computed with phaseless auxiliary-field quantum Monte Carlo (ph-AFQMC) utilizing a correlated sampling technique. We investigate molecules with H, N,…
This paper presents the electron and photon energy calibration obtained with the ATLAS detector using 140 fb$^{-1}$ of LHC proton-proton collision data recorded at $\sqrt{s}=13$ TeV between 2015 and 2018. Methods for the measurement of…
The performance is presented of the reconstruction and identification algorithms for electrons and photons with the CMS experiment at the LHC. The reported results are based on proton-proton collision data collected at a center-of-mass…
The interaction and exchange-correlation contributions to the ground-state energy of an arbitrary many-electron system can be obtained from a spherical average of the wavevector-dependent diagonal structure factor (SF). We model the…
Molecules can form myriad crystalline polymorphs, each with distinct properties affecting their performance across diverse applications, from pharmaceuticals to functional materials and more. Predicting the thermodynamically most stable…
Recently an alpha-cluster model based on the pn-pair interactions with using the isospin invariance of nuclear force has been proposed. According to the model the excess neutron pairs fill out the free space in the core determined by the…
It is shown that adsorption energy at semiconductor surfaces critically depends on the charge transfer to or from the adsorbed species. For the processes without the charge transfer, such as molecular adsorption of closed shell systems, the…
We present an experimental and theoretical study of core-level ionization of small hetero- and homo-nuclear molecules employing circularly polarized light and address molecular-frame photoelectron angular distributions in the light's…
A calculation of two-neutrino double-$\beta$ ($2\nu\beta\beta$) decay matrix elements within the interacting boson model (IBM) that is based on the nuclear density functional theory is presented. The constrained self-consistent mean-field…
We present a comprehensive investigation of electron capture (EC) ratios spanning a broad range of atomic numbers. The study employs a self-consistent computational method that incorporates electron screening, electron correlations, overlap…
We present a detailed comparison of computational efficiency and precision for several free energy difference ($\Delta F$) methods. The analysis includes both equilibrium and non-equilibrium approaches, and distinguishes between…
The fully self-consistent $GW$ (sc$GW$) method with the iterative solution of Dyson equation provides a consistent approach for describing the ground and excited states without any dependence on the mean-field reference. In this work, we…
We perform shell model calculations for $^{48}$Cr using GXPF1A and FPD6 interactions by varying single particle energies. We find a scaling behavior which leads to the finding that many different sets of interactions with vastly different…
We present the positron coupled cluster singles and doubles (POS-CCSD) method to calculate positron binding energies in molecules. This framework treats electrons and positrons on an equal footing and includes up to simultaneous…
The quantitative evaluation of the carbon hybridization state by X-ray photoelectron spectroscopy (XPS) has been a surface-analysis problem for the last three decades due to the challenges associated with the unambiguous identification of…
The recently developed localized orbital scaling correction (LOSC) method shows the ability to systematically and size-consistently reduce the delocalization error existing in conventional density functional approximations (DFAs). Applying…
We compare two theoretical approaches to dielectric diblock copolymer melts in an external electric field. The first is a relatively simple analytic expansion in the relative copolymer concentration, and includes the full electrostatic…
We show that a simple first-principles correction based on the difference between the singlet-triplet CO excitation energy values obtained by DFT and high-level quantum chemistry methods yields accurate CO adsorption properties on a variety…