Related papers: Accurate Helium-Benzene Potential: from CCSD(T) to…
In this paper, we use the charged-current Higgs boson production process at future electron-proton colliders, $e^-p \to H j \nu_e$, with the subsequent decay of the Higgs boson into a $b\bar{b}$ pair, to probe the Standard Model effective…
The atom-exchange and atomization dissociation dynamics for the N($^4$S) + N$_2(^1 \Sigma_{\rm g}^+)$ reaction is studied using a reproducing kernel Hilbert space (RKHS)-based, global potential energy surface (PES) at the…
Half-Heuslers are a promising family for thermoelectric (TE) applications, yet only a small fraction of their potential chemistries has been experimentally explored. In this work, we introduce a distinct computational high-throughput…
Transverse momentum spectra of identified particles produced in heavy-ion collisions at the Large Hadron Collider are described with relativistic fluid dynamics. We perform a systematic comparison of experimental data for pions, kaons and…
The lowest electronic excitations of benzene and a set of donor-acceptor molecular complexes are calculated for the gas phase and on the Al(111) surface using the many-body Bethe-Salpeter equation (BSE). The energy of the charge-transfer…
Simulations of chemical reaction probabilities in gas surface dynamics require the calculation of ensemble averages over many tens of thousands of reaction events to predict dynamical observables that can be compared to experiments. At the…
Full-dimensional reactive potential energy surfaces (PESs) for the OCS$^+$ cation are constructed to describe S$^+$ loss in the electronic ground state and seven low-lying electronically excited states. High-level \textit{ab initio}…
High-temperature reactions widely exist in nature. However, they are difficult to be characterized either experimentally or computationally. The routinely used minimum energy path (MEP) model in computational modeling of chemical reactions…
The elastic collision between two H-like atoms utilizing an ab-initio static-exchange model (SEM) in the center of mass (CM) frame considering the system as a four-body Coulomb problem where all the Coulomb interaction terms in the direct…
Understanding the applicability and limitations of electronic-structure methods needs careful and efficient comparison with accurate reference data. Knowledge of the quality and errors of electronic-structure calculations is crucial to…
The sensitivity of heterogeneous energetic (HE) materials (propellants, explosives, and pyrotechnics) is critically dependent on their microstructure. Initiation of chemical reactions occurs at hot spots due to energy localization at sites…
Transition intensities for small molecules such as water and CO$_2$ can now be computed with such high accuracy that they are being used to systematically replace measurements in standard databases. These calculations use high accuracy ab…
The aim of this work is to investigate how energy depends on the two-body interaction potential in Bose-Einstein condensation (BEC) phenomena. An equation of state is obtained which is valid both for low and high energy BEC, through the…
Starting from the standard three-dimensional (3D) Gross-Pitaevskii equation (GPE) and using a variational approximation, we derive an effective one-dimensional nonpolynomial Schr\"odinger equation (1D-NPSE) governing the axial dynamics of…
Haldane fractional exclusion statistics (FES) has a long history of intense studies, but its realization in physical systems is rare. Here we study repulsively interacting Bose gases at and near a quantum critical point, and find evidences…
Energy-Based Models (EBMs) have proven to be a highly effective approach for modelling densities on finite-dimensional spaces. Their ability to incorporate domain-specific choices and constraints into the structure of the model through…
In this paper physical multi-scale processes governed by their own principles for evolution or equilibrium on each scale are coupled by matching the stored and dissipated energy, in line with the Hill-Mandel principle. In our view the…
Transverse momentum spectra of negative and positive pions produced at mid-(pseudo)rapidity in inelastic or non-single-diffractive proton-proton collisions and in central nucleus-nucleus collisions over an energy range from a few GeV to…
In this work we show the advantages of using the Coulomb-hole plus screened-exchange (COHSEX) approach in the calculation of potential energy surfaces. In particular, we demonstrate that, unlike perturbative $GW$ and partial self-consistent…
Access to the potential energy Hessian enables determination of the Gibbs free energy, and certain approaches to transition state search and optimization. Here, we demonstrate that off-the-shelf pretrained Open Catalyst Project (OCP)…