Related papers: $GW$100: a plane wave perspective for small molecu…
The goal of the present work is to obtain accurate potential energy surfaces (PES) for high-dimensional molecular systems with a small number of ${\it ab}$ ${\it initio}$ calculations in a system-agnostic way. We use probabilistic modeling…
The isotropic Maxwell-Boltzmann (M-B) velocity distribution is the accepted standard for a gas at thermal equilibrium, with the Doppler width considered to deliver a very precise measurement of the temperature. Nevertheless, the physical…
Closed-form, analytical approximations for electrostatic properties of molecules are of unique value, as these can provide computational speed, versatility, and physical insight. Here, we derive a simple, closed-form formula for the…
Analytic approximations to the ground-state energy of closed-shell quantum dots (number of electrons from 2 to 210) are presented in the form of two-point Pade approximants. These Pade approximants are constructed from the small- and…
Posterior distributions on parameters computed from experimental data using Bayesian techniques are only as accurate as the models used to construct them. In many applications these models are incomplete, which both reduces the prospects of…
Several boson exchange potentials, describing the NN interaction $T_\ell\le 300$ MeV with high quality, are extended in their range of applicability as NN optical models with complex local or separable potentials in r-space or as complex…
The Weak Equivalence Principle (WEP), stating that two bodies of different compositions and/or mass fall at the same rate in a gravitational field (universality of free fall), is at the very foundation of General Relativity. The MICROSCOPE…
The performance of two recent {\em ab initio} computational thermochemistry schemes, W1 and W2 theory [J.M.L. Martin and G. de Oliveira, J. Chem. Phys. 111, 1843 (1999}], is assessed for an enlarged sample of thermochemical data consisting…
Within the frame of macroscopic quantum electrodynamics in causal media, the van der Waals interaction between an atomic system and an arbitrary arrangement of dispersing and absorbing dielectric bodies including metals is studied. It is…
The GanESS experiment will exploit the high-pressure noble gas time projection chamber technology to detect coherent elastic neutrino-nucleus scattering (CE$\nu$NS) at the European Spallation Source (ESS). The detector, able to operate at…
We have developed and benchmarked a new extended basis set for explicitly correlated calculations, namely cc-pV5Z-F12. It is offered in two variants, cc-pV5Z-F12 and cc- pV5Z-F12(rev2), the latter of which has additional basis functions on…
The GW method, which can describe accurately electronic excitations, is one of the most widely used ab initio electronic structure technique and allows the physics of both molecular and condensed phase materials to be studied. However, the…
A simple and computationally efficient scheme to calculate approximate imaginary-frequency dependent polarizability, hence asymptotic van der Waals coefficient, within density functional theory is proposed. The dynamical dipolar…
The weak equivalence principle of gravity is examined at the quantum level in two ways. First, the position detection probabilities of particles described by a non-Gaussian wave-packet projected upwards against gravity around the classical…
In a single-particle detection experiment, a wavefront impinges on a detector but observers only see a point response. The extent of the wavefront becomes evident only in statistical accumulation of many independent detections, with…
The identification of molecules in exoplanetary atmospheres is only possible thanks to the availability of high-resolution molecular spectroscopic data. However, due to its intensive and time-consuming generation process, at present, only…
Fully self-consistent GW (sc-GW) methods are now available to evaluate quasiparticle and spectral properties of various molecular and bulk systems. However, such techniques based on the full matrix of G and W are computationally demanding.…
In the present paper, we propose a variational average-atom model of electron-ion plasma performing a quantum treatment of bound electrons and accounting for correlations (VAAQBEC). This model addresses the correlation functions in a…
Current $\gamma$-ray telescopes suffer from a gap in sensitivity in the energy range between 100keV and 100MeV, and no polarisation measurement has ever been done on cosmic sources above 1MeV. Past and present e$^+$e$^-$ pair telescopes are…
The combination of the Reduced Basis and the Empirical Interpolation Method (EIM) approaches have produced outstanding results in many disciplines. In particular, in gravitational wave (GW) science these results range from building…