Related papers: C-Pol: Point charge perturbation scheme for mappin…
Constraining the polarisation properties of extragalactic point sources is a relevant task not only because they are one of the main contaminants for primordial cosmic microwave background B-mode detection if the tensor-to-scalar ratio is…
We report a complete implementation of the coupled-cluster method with single, double, and triple excitations (CCSDT) where tensor decompositions are used to reduce its scaling and overall computational costs. For the decomposition of the…
Rydberg atoms and beams of ultracold polar molecules have become highly useful experimental tools in recent years. There is therefore a need for accessible calculations of interaction potentials between such particles and nearby surfaces…
Following Kamionkowski (2008), a quadratic estimator of the rotation of the plane of polarization of the CMB is constructed. This statistic can estimate a spatially varying rotation angle. We use this estimator to quantify the prospects of…
Detection of parity (P) and time-reversal (T) symmetry-odd electric dipole moments (EDMs) within currently achievable resolution would evidence physics beyond the Standard Model of particle physics. Via the CPT-theorem, which includes…
Novel equations for the electric dipole polarizability $\alpha_{_{E1}}$ of low-lying excited states in atomic nuclei -- and the related $(-2)$ moment of the total photo-absorption cross section, $\sigma_{_{-2}}$ -- are inferred in terms of…
The physics of electronic energy level alignment at interfaces formed between molecules and metals can in general be accurately captured by the \emph{ab initio} $GW$ approach. However, the computational cost of such $GW$ calculations for…
One method of representing a high-rank tensor as a (hyper-)product of lower-rank tensors is the tensor hypercontraction (THC) method of Hohenstein et al. This strategy has been found to be useful for reducing the polynomial scaling of…
We present results for Vela C obtained during the 2012 flight of the Balloon-borne Large Aperture Submillimeter Telescope for Polarimetry (BLASTPol). We mapped polarized intensity across almost the entire extent of this giant molecular…
We explore a novel analysis framework for parameter inference with large-scale CMB polarization data. Our method uses simulation-based inference combined with the needlet internal linear combination (NILC) algorithm and…
We present a method to constrain local charge multipoles within density-functional theory. Such multipoles quantify the anisotropy of the local charge distribution around atomic sites and can indicate potential hidden orders. Our method…
Today's most sensitive experiments for detecting CP-violating permanent electric dipole moments (EDM) rely on molecular spectroscopy. The high sensitivity arises from large internal electric fields that interact with the constituents of the…
Recently we have developed a robust, basis-space implementation of the iterated stockholder atoms (BS-ISA) approach for defining atoms in a molecule. This approach has been shown to yield rapidly convergent distributed multipole expansions…
The polarizations of promptly produced $\chi_\mathrm{c1}$ and $\chi_\mathrm{c2}$ mesons are studied using data collected by the CMS experiment at the LHC, in proton-proton collisions at $\sqrt{s} = $ 8 TeV. The $\chi_\mathrm{c}$ states are…
We present our experience of porting the code used in the wave-packet convergent-close-coupling (WP-CCC) approach to run on NVIDIA V100 and AMD MI250X GPUs. The WP-CCC approach is a method used in the field of ion-atom collision physics to…
The dipole moment is a crucial molecular property linked to a molecular system's bond polarity and overall electronic structure. To that end, the electronic dipole moment, which results from the electron density of a system, is often used…
Row-merged polar codes are a family of pre-transformed polar codes (PTPCs) with little precoding overhead. Providing an improved distance spectrum over plain polar codes, they are capable to perform close to the finite-length capacity…
CP-PAW is a combined electronic structure and ab-initio molecular dynamics code to perform mixed quantum and classical simulations of atomistic condensed phase systems, such as solids, liquids, and molecular systems. As the name suggests,…
We report the first implementation of the frequency-dependent electric dipole-electric dipole polarizability for 1D periodic systems computed with the coupled cluster with single and double excitations (CCSD) method with periodic boundary…
Particle-in-cell codes are the most widely used simulation tools for kinetic studies of ultra-intense laser-plasma interactions. Using the motion of a single electron in a plane electromagnetic wave as a benchmark problem, we show…