Related papers: A complex Gaussian approach to molecular photoioni…
Quasar absorption systems encode a wealth of information about the abundances, ionization structure, and physical conditions in intergalactic and circumgalactic media. Simple (often single-phase) photoionization models are frequently used…
To understand quantum optics experiments, we must perform calculations that consider the principal sources of noise, such as losses, spectral impurity and partial distinguishability. In both discrete and continuous variable systems, these…
Methods for electronic structure based on Gaussian and molecular orbital discretizations offer a well established, compact representation that forms much of the foundation of correlated quantum chemistry calculations on both classical and…
We introduce a novel and concise methodology to detect the parity of atomic and molecular orbitals based on photoelectron holography, which is more general than the existing schemes. It fully accounts for the Coulomb distortions of electron…
Cryogenic electron microscopy is widely used in structural biology, but its resolution is often limited by the dynamics of the macromolecule. Here, we developed a refinement protocol based on Gaussian mixture models that integrates particle…
We present a scalable implementation of the $GW$ approximation using Gaussian atomic orbitals to study the valence and core ionization spectroscopies of molecules. The implementation of the standard spectral decomposition approach to the…
The total single-photon ionisation cross section was calculated for helium atoms in their ground state. Using a full configuration-interaction approach the photoionisation cross section was extracted from the complex-scaled resolvent. In…
Gaussian bipartite states are basic tools for the realization of quantum information protocols with continuous variables. Their complete characterization is obtained by the reconstruction of the corresponding covariance matrix. Here we…
We present a quantum algorithm for efficiently sampling transformed Gaussian random fields on $d$-dimensional domains, based on an enhanced version of the classical moving average method. Pointwise transformations enforcing boundedness are…
Absorption of infrared and visible radiation from stellar emission spectra by the negatively charged hydrogen ions H$^{-}$ is considered. The explicit formula for the photodetachment cross-section of the negatively charged hydrogen ion(s)…
The complex Kohn variational method is extended to compute light-driven electronic transitions between continuum wavefunctions in atomic and molecular systems. This development enables the study of multiphoton processes in the perturbative…
Calibrating for direction-dependent ionospheric distortions in visibility data is one of the main technical challenges that must be overcome to advance low-frequency radio astronomy. In this paper, we propose a novel probabilistic,…
An efficient all-electron G$^0$W$^0$ method and a quasiparticle selfconsistent GW (QSGW) method for molecules are proposed in the molecular orbital space with the full random phase approximation. The convergence with basis set is examined.…
In quantum computation with continous-variable systems, quantum advantage can only be achieved if some non-Gaussian resource is available. Yet, non-Gaussian unitary evolutions and measurements suited for computation are challenging to…
The pencil-beam model is valid only when elementary Gaussian beams are small enough with respect to lateral heterogeneity of a medium, which is not always the case in heavy charged particle radiotherapy. This work addresses a solution for…
We study two classes of radial integrals involving a product of bound and continuum one-electron states. Using a representation of the continuum part with an expansion on complex Gaussian Type Orbitals, such integrals can be performed…
We present a comparison of various approximations to self-consistency in the GW method, including the one-shot G0W0 method, different quasiparticle self-consistency schemes, and the fully self-consistent GW (scGW) approach. To ensure an…
The rich information content of measurements in the molecular frame rather than the laboratory frame has motivated the development of several methods for aligning gas phase molecules in space. Even so, for asymmetric tops the problem of…
Hyperspherical partial wave approach has been applied here in the study of double photoionization of the helium atom for equal energy sharing geometry at 20 eV excess energy. Calculations have been done both in length and velocity gauges…
Choosing a basis set is the first step of a quantum chemistry calculation and it sets its maximum accuracy. This choice of orbitals is limited by strong technical constraints as one must be able to compute a large number of six dimensional…