Related papers: Three-body potential energy surface for parahydrog…
We train an equivariant machine learning model to predict energies and forces for a real-world study of hydrogen combustion under conditions of finite temperature and pressure. This challenging case for reactive chemistry illustrates that…
Simple models for spherical particles with a soft shell have been shown to self-assemble into numerous crystal phases and even quasicrystals. However, most of these models rely on a simple pairwise interaction, which is usually a valid…
The transverse response function R_T(q,omega) for 3He is calculated using the configuration space BonnA nucleon-nucleon potential, the Tucson-Melbourne three-body force, and the Coulomb potential. Final states are completely taken into…
Properties of the lowest $0^{+}$ states of $^{12}\mathrm{C}$ are calculated to study the role of three-body interactions in the $\alpha$-cluster model. An additional short-range part of the local three-body potential is introduced to…
A quantum mechanical approach is proposed for the formation of antihydrogen in the ground and excited states (2s, 2p) via the mechanism of three body recombination (TBR) inside a trapped plasma of anti proton and positron or in the…
We consider collisional studies of linear polyatomic ions immersed in ultracold atomic gases and investigate the intermolecular interactions and chemical reactions of several molecular anions ($\mathrm{OH}^-$, $\mathrm{CN}^-$,…
The automated development of a new ab initio full-dimensional potential energy surface (PES) is reported for the CH$_4\cdot$F$^-$ complex using the ROBOSURFER program package. The new potential provides a near-spectroscopic quality…
We start from a parity-breaking MCS QED$_{3}$ model with spontaneous breaking of the gauge symmetry as a framework for evaluation of the electron-electron interaction potential and for attainment of numerical values for the e-e bound state.…
The formulation of a suitable nonlocal model potential for electron exchange is presented, checked with electron-hydrogen and electron-helium scattering, and applied to the study of elastic and inelastic scattering and ionization of ortho…
Mixed-dimensional heterostructures composed of two-dimensional (2D) and three-dimensional (3D) materials are undisputed next-generation materials for engineered devices due to their changeable properties. The present work computationally…
A three-body potential function can account for interactions among triples of particles which are uncaptured by pairwise interaction functions such as Coulombic or Lennard-Jones potentials. Likewise, a multibody potential of order $n$ can…
In this work, we propose a multi-scale protocol for routine theoretical studies of chemical reaction mechanisms. The initial reaction paths of our investigated systems are sampled using the Nudged-Elastic Band (NEB) method driven by a cheap…
The reaction dynamics of O(3P) + O2(3Sigma_g-) collisions in the O3(1A') electronic ground state is characterized on a high-level MRCI+Q/aug-cc-pVQZ potential energy surface represented as a reproducing kernel. For the atom exchange…
We investigate the $^{9}_{\phi}$Be and $^{6}_{\phi\phi}$He $\phi$ mesic nuclei within the framework of the three-body cluster model as the $\phi$+$\alpha$+$\alpha$ and $\phi$+$\phi$+$\alpha$ systems, using the Faddeev formalism in…
General formulas for calculating the several leading long-range interactions among three identical atoms where two atoms are in identical $S$ states and the other atom is in a $P$ state are obtained using perturbation theory for the…
Reactive cross-sections for the collision of open shell S(^1D) atoms with ortho- and para-hydrogen, in the kinetic energy range 1-120 K, have been calculated using the hyperspherical quantum reactive scattering method developed by Launay et…
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…
We report on the modeling of polarization-induced two-dimensional electron gas (2DEG) formation at ${\epsilon}$-AlGaO3 / ${\epsilon}$-Ga2O3 heterointerface and the effect of spontaneous polarization (Psp) reversal on 2DEG density in…
It is shown that the effective interaction strength of three bosons at small collision energies can be extracted from their wave function at zero energy. An asymptotic expansion of this wave function at large interparticle distances is…
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,…