Related papers: GRECP/5e-MRD-CI calculation of the electronic stru…
We present the results of our final analysis of the full data set of g_1^p(Q^2), the spin structure function of the proton, collected using CLAS at Jefferson Lab in 2000-2001. Polarized electrons with energies of 1.6, 2.5, 4.2 and 5.7 GeV…
The double ionization potential (DIP) equation-of-motion (EOM) coupled-cluster (CC) method with a full treatment of 4-hole-2-particle (4$h$-2$p$) correlations and triply excited clusters, abbreviated as DIP-EOMCCSDT(4$h$-2$p$), and its…
We have used single crystal X-ray diffraction methods to establish the crystal structures of a compound in the Pd-Mn-Si system and in the Pd-Mn-Ge system. The title compounds have structures related to the Fe$_2$P structure type and are…
We present an implementation of relativistic ionization-potential (IP) equation-of-motion coupled-cluster (EOMCC) with up to 3-hole--2-particle (3h2p) excitations that makes use of the molecular mean-field exact two-component (mmfX2C)…
A novel approach to electronic correlations in magnetic crystals which takes into account a dynamical many-body effects is present. In order to to find a frequency dependence of the electron self energy, an effective quantum-impurity…
The electronic band structure of CeAgSb$_{2}$ has been calculated using the self-consistent full potential nonorthogonal local orbital minimum basis scheme based on the density functional theory. We investigated the electronic structure…
Full potential spin-polarized self-consistent electronic structure calculation s have been performed on LaB$_{6}$, EuB$_{6}$ and YbB$_{6}$ using Linear Muffin- Tin Orbital Method. The electronic structure of EuB$_{6}$ shows a small overlap…
Pauli Correlation Encoding (PCE) compresses $m$ binary variables onto $n=O(m^{1/k})$ qubits by mapping them to commuting Pauli correlators, but its continuous expectation values must be decoded into feasible binary solutions, a challenge…
In this work, we develop a mathematical framework for a Selected Configuration Interaction (SCI) algorithm within a bi-orthogonal basis for transcorrelated (TC) calculations. The bi-orthogonal basis used here serves as the equivalent of the…
The low-lying n(=3,4,5)d $^2D_{5/2}$ states alkaline earth ions are of vital importance in a number of different physical applications. The hyperfine structure constants of these states are characterized by unusually strong electron…
Electronic structures of MC where M is the alkali and alkaline earth metals with the rocksalt structure are calculated by full potential density functional codes. We find that the spin magnetic moment in the compounds is mainly contributed…
We have combined our adaptive configuration interaction (ACI) [J.B. Schriber and F.A. Evangelista, J. Chem. Phys. 144, 161106 (2016)] with a density-fitted implementation of the second-order perturbative multireference driven similarity…
Measurements of two- and four-particle angular correlations for charged particles emitted in pPb collisions are presented over a wide range in pseudorapidity and full azimuth. The data, corresponding to an integrated luminosity of…
With data collected in a dedicated energy scan from 2.3864 up to 3.0800 GeV, the BESIII collaboration provides the first complete energy-dependent measurements of the $\Lambda$ electromagnetic form factors in the time-like region. By…
In this work, we derive working equations for the Linear Response pair Coupled Cluster Doubles (LR-pCCD) ansatz and its extension to singles (S), LR-pCCD+S. These methods allow us to compute electronic excitation energies and transition…
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 the implementation of 4-component spinor relativistic equation-of-motion coupledcluster method within the single- and double- excitation approximation to calculate ionization potential (EOM-CCSD) of molecules. We have applied this…
New ways to treat electron correlation in electronic structure problems are discussed in the context of many-electron theory. The present work focuses primarily on static correlation. In related work, a method for including dynamical…
The accurate description of nuclear quantum effects, such as zero-point energy, is important for modeling a wide range of chemical and biological processes. Within the nuclear-electronic orbital (NEO) approach, such effects are incorporated…
Following our recent work on the benzene molecule [\href{https://doi.org/10.1063/5.0027617}{J.~Chem.~Phys.~\textbf{153}, 176101 (2020)}], itself motivated by the blind challenge of Eriksen \textit{et al.}…