相关论文: A neural network-based four-body potential energy …
A trivial flaw in the utilization of artificial neural networks in interpolating chemical potential energy surfaces (PES) whose descriptors are Cartesian coordinates is their dependence on simple translations and rotations of the molecule…
We present EPR-Net, a novel and effective deep learning approach that tackles a crucial challenge in biophysics: constructing potential landscapes for high-dimensional non-equilibrium steady-state (NESS) systems. EPR-Net leverages a nice…
We propose a machine-learning method for evaluating the potential barrier governing atomic transport based on the preferential selection of dominant points for the atomic transport. The proposed method generates numerous random samples of…
Monitoring ozone concentrations in the Earth's atmosphere using spectroscopic methods is a major activity which undertaken both from the ground and from space. However there are long-running issues of consistency between measurements made…
Correlation effects of an electron gas in an external potential are derived using an Effective Action functional method. Corrections beyond the random phase approximation (RPA) are naturally incorporated by this method. The Effective Action…
We study the local well-posedness of the solution to a coupled nonlinear elliptic-parabolic system which models electrical discharge in a Micro-Electro-Mechanical System (MEMS). A simple MEMS capacitor device contains two plates acting as…
We present an efficient approach for generating highly accurate molecular potential energy surfaces (PESs) using self-correcting, kernel ridge regression (KRR) based machine learning (ML). We introduce structure-based sampling to…
Four-body equations in momentum space are solved for neutron-$\He$, proton-$\Hh$, and deuteron-deuteron scattering; all three reactions are coupled. The Coulomb interaction between the protons is included using the screening and…
Charge injection into a molecule on a metallic interface is a key step in many photo-activated reactions. The energy barrier for injection is paralleled with the lowest particle and hole addition energies. We employ Green's function…
Energy levels of the double-$\Lambda$ hypernuclei $_\Lambda^{}$$_\Lambda^7$He, $_\Lambda^{}$$_\Lambda^7$Li, $_\Lambda^{}$$_\Lambda^8$Li, $_\Lambda^{}$$_\Lambda^9$Li, $_\Lambda^{}$$_\Lambda^9$Be and $_\Lambda^{}$$_\Lambda^{10}$Be are…
Two new nine-dimensional potential energy surfaces (PESs) have been generated using high-level \textit{ab initio} theory for the two main isotopologues of methyl chloride, CH$_{3}{}^{35}$Cl and CH$_{3}{}^{37}$Cl. The respective PESs,…
The cross sections of the $^3$He($\alpha$,$\alpha$)$^3$He and $^3$He($\alpha$,$\gamma$)$^7$Be reactions are studied at low energies using a simple two-body model in combination with a double-folding potential. At very low energies the…
Spectroscopic calculations are carried out, for the description of the shape/phase transition in Pt nuclei in terms of the Interacting Boson Model (IBM) Hamiltonian derived from (constrained) Hartree-Fock-Bogoliubov (HFB) calculations with…
The system under consideration is a multi-component gas of interacting para- and orthoexcitons confined in a three dimensional potential trap. We calculate the spatially resolved optical emission spectrum due to interband transitions…
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…
The possibility of having positronium (Ps) physisorbed at a material surface is of great fundamental interest, since it can lead to new insight regarding quantum sticking and is a necessary first step to try to obtain a Ps$_2$ molecule on a…
Low-energy elastic and inelastic scattering in the Ps(1$s$)-Ps(2$s$) channel is treated in a four-body hyperspherical coordinate calculation. Adiabatic potentials are calculated for triplet-triplet, singlet-singlet, and singlet-triplet spin…
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…
Recently, it has been shown that neural networks not only approximate the ground-state wave functions of a single molecular system well but can also generalize to multiple geometries. While such generalization significantly speeds up…
We show that chemically-accurate potential energy surfaces (PESs) can be generated from quantum computers by measuring only the density along an adiabatic transition between different molecular geometries. In lieu of using phase estimation,…