Related papers: GW100: A Slater Type Orbital Perspective
In high magnetic field calculations, anisotropic Gaussian type orbital (AGTO) basis functions are capable of reconciling the competing demands of the spherically symmetric Coulombic interaction and cylindrical magnetic ($B$ field)…
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…
The ionization potential (IP) is an important parameter providing essential insights into the reactivity of chemical systems. IPs are also crucial for designing, optimizing, and understanding the functionality of modern technological…
We describe the application of the locally-self-consistent-multiple-scattering (LSMS)[1] method to amorphous alloys. The LSMS algorithm is optimized for the Intel XP/S-150, a multiple-instruction-multiple-data parallel computer with 1024…
From CMB polarization data alone we reconstruct the CMB lensing power spectrum, comparable in overall constraining power to previous temperature-based reconstructions, and an unlensed E-mode power spectrum. The observations, taken in 2019…
We introduce a family of all-electron Gaussian basis sets, augmented MOLOPT, optimized for excited-state calculations on large molecules. We generate these basis sets by augmenting existing STO-3G, STO-6G, and MOLOPT basis sets optimized…
We introduce an efficient method to construct optimal and system adaptive basis sets for use in electronic structure and quantum Monte Carlo calculations. The method is based on an embedding scheme in which a reference atom is singled out…
The $GW$ approximation has been recently gaining popularity among the method for simulating molecular core-level X-ray photoemission spectra. Traditionally, $GW$ core-level binding energies have been computed using either the cc-pV$n$Z or…
The method of evaluation outlined in a previous work has been utilized here to evaluate certain other three- electron and four- electron atomic integrals involving s Slater-type orbitals and exponential correlation with unlinked $r_{ij}$'s.…
We present high-quality reference data for two fundamentally important groups of molecular properties related to a compound's utility as a lithium battery electrolyte. The first property is energy changes associated with charge excitations…
We present a model example of a quantum critical behavior of renormalized single-particle Wannier function composed of Slater s-orbitals and represented in an adjustable Gaussian STO-7G basis, which is calculated for cubic lattices in the…
The Slater-type F12 geminal lengthscales originally tuned for the second-order M{\o}ller-Plesset F12 method are too large for higher-order F12 methods formulated using the SP (diagonal fixed-coefficient spin-adapted) F12 ansatz. The new…
X-ray photoelectron spectroscopy (XPS) measures core-electron binding energies (CEBEs) to reveal element-specific insights into chemical environment and bonding. Accurate theoretical CEBE prediction aids XPS interpretation but requires…
We present measurements of $E$-mode polarization and temperature-$E$-mode correlation in the cosmic microwave background (CMB) using data from the first season of observations with SPTpol, the polarization-sensitive receiver currently…
Parameterized orbitals expressed in Slater-type basis obtained within the optimized effective potential framework as well as the parameterization of the potential are reported for the ground state of the atoms He through Xe. The total,…
A versatile semiclassical approximation for intense laser-atom processes is presented. This uniform approximation is no more complicated than the frequently-used multi-dimensional saddle-point approximation and far superior, since it…
We present a measurement of the $B$-mode polarization power spectrum (the $BB$ spectrum) from 100 $\mathrm{deg}^2$ of sky observed with SPTpol, a polarization-sensitive receiver currently installed on the South Pole Telescope. The…
Electromagnetic calorimeters used in high-energy physics and astrophysics rely heavily on high-Z inorganic scintillators, such as lead tungstate (PbWO4 or PWO). The crystalline structure and lattice orientation of inorganic scintillators…
Gamow-Teller (GT) strength distributions (B(GT)) in electron-capture (EC) daughters stemming from the parent ground state are computed with the shell-model in the full pf-shell space, with quasi-particle random-phase approximation (QRPA) in…
Starting from more than 11,200 short-period (less than 0.5 days) EW-type eclipsing binary candidates with the All-Sky Automated Survey for Supernovae (ASAS-SN) V-band light curves, we use MCMC and neural networks (NNs) to obtain the mass…