Related papers: A highly accurate {\it ab initio} potential energy…
The jet energy scale (JES) and its systematic uncertainty are determined for jets measured with the ATLAS detector using proton-proton collision data with a centre-of-mass energy of $\sqrt{s}=7$ TeV corresponding to an integrated luminosity…
We report a permutationally invariant polynomial (PIP) potential energy surface for the water 4-body interaction. This 12-atom PES is a fit to 2119, symmetry-unique, CCSD(T)-F12a/haTZ (aug-cc-pVTZ basis for 'O' atom and cc-pVTZ basis for…
We propose a methodology to generate hybrid machine learning models for the potential energy surface trained simultaneously on data from ab initio electronic structure calculations and on thermodynamic and/or structural observables from…
An innovative approach: MSS - the Method of Spectra Superposition for high energy-resolution (Delta-E) studies on any accelerator of nuclear reactions at fixed targets by magnetic spectrometers, has been invented. For thin targets MSS…
We present an analytical model for calculating the thermodynamic properties of monoatomic liquids using a rough potential energy surface (PES). The PES is transformed into an equivalent simple harmonic oscillator. Without employing any…
A method is developed for generating pseudopotentials for use in correlated-electron calculations. The paradigms of shape and energy consistency are combined and defined in terms of correlated-electron wave-functions. The resulting energy…
Here we assess two machine-learned potentials, one using the symmetric gradient domain machine learning (sGDML) method and one based on permutationally invariant polynomials (PIPs). These are successors to a PIP potential energy surface…
An ab initio approach formulated under an entropy-inspired repartitioning of the electronic Hamiltonian is presented. This ansatz produces orbital eigenvalues each shifted by entropic contributions expressed as subsets of scaled pair…
We present an energy-specific Bethe-Salpeter equation (BSE) implementation for efficient core and valence optical spectrum calculations. In energy-specific BSE, high-lying excitation energies are obtained by constructing trial vectors and…
The persistence of excitation (PE) condition is sufficient to ensure parameter convergence in adaptive estimation problems. Recent results on adaptive estimation in reproducing kernel Hilbert spaces (RKHS) introduce PE conditions for RKHS.…
We present a study of the potential energy surface (PES) of anthracene, tetracene and pentacene clusters with up to 30 molecules. We have applied the basin-hopping Monte Carlo (BHMC) algorithm to clusters of acene molecules in order to find…
Collisional (de-)excitation of H$_{2}$ by helium plays an important role in the thermal balance and chemistry of various astrophysical environments, making accurate rate coefficients essential for the interpretation of observations of the…
The goal for future neutrino facilities is the determination of the $[U_{e3}]$ mixing and CP violation in neutrino oscillations. This will require precision experiments with a very intense neutrino source. With this objective the creation…
Engineering the transport of radiation and its interaction with matter using non-Hermiticity, particularly through spectral degeneracies known as exceptional points(EPs), is an emerging field that has both fundamental and practical…
The rise of machine learning has greatly influenced the field of computational chemistry, and that of atomistic molecular dynamics simulations in particular. One of its most exciting prospects is the development of accurate,…
Due to the development of efficient algorithms and the improvement of computer power it is now possible to map out potential energy surfaces (PES) of reactions at surfaces in great detail. This achievement has been accompanied by an…
Local electronic-structure methods in quantum chemistry operate on the ability to compress electron correlations more efficiently in a basis of spatially localized molecular orbitals than in a parent set of canonical orbitals. However, many…
Determining accurate absolute surface energies for polar surfaces of semiconductors has been a great challenge in decades. Here, we propose pseudo-hydrogen passivation to calculate them, using density functional theory approaches. By…
Meshless methods are commonly used to determine numerical solutions to partial differential equations (PDEs) for problems involving free surfaces and/or complex geometries, approximating spatial derivatives at collocation points via local…
The potential energy surface (PES) of molecules with respect to their nuclear positions is a primary tool in understanding chemical reactions from first principles. However, obtaining this information is complicated by the fact that…