Related papers: A neural network-based four-body potential energy …
The paper presents a theoretical study of the dynamics of the H + HCl system on the potential energy surface (PES) of Bian and Werner (Bian, W.; Werner, H. -J., J. Chem. Phys. 2000, 112, 220). A time-dependent wave packet approach was…
Computational chemistry has become an important tool to predict and understand molecular properties and reactions. Even though recent years have seen a significant growth in new algorithms and computational methods that speed up quantum…
A study of the $\eta$-3N interaction in the energy region near the $\eta$-^3H elastic scattering threshold is presented. The calculational scheme is based on the four-body scattering formalism. A manageable form of the integral equations is…
A new effective field theory has been developed to describe shallow $P$-wave resonances using nonlocal, momentum-dependent two-body potentials. This approach is expected to facilitate many-body calculations and has been demonstrated to…
State-of-the-art ab initio techniques have been applied to compute the potential energy surface for the lithium atom interacting with the lithium hydride molecule in the Born-Oppenheimer approximation. The interaction potential was obtained…
This review explores the dynamics and the low-energy excitation spectra of Bose-Einstein condensates (BECs) of interacting bosons in external potential traps putting particular emphasis on the emerging many-body effects beyond mean-field…
The accurate quantum chemical calculation of excited states is a challenging task, often requiring computationally demanding methods. When entire ground and excited potential energy surfaces (PESs) are desired, e.g., to predict 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 investigate small clusters of bosons using the hyperspherical harmonic basis. We consider systems with $A=2,3,4,5,6$ particles interacting through a soft inter-particle potential. In order to make contact with a real system,…
The Alt-Grassberger-Sandhas N-body theory is used to study interaction of eta-mesons with d, 3He, and 4He. Separable expansion of the subamplitudes is adopted to convert the integral equations into the quasi-two-body form. The resulting…
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…
We discuss modeling of nuclear structure beyond the 2-body interaction paradigm. Our first example is related to the need of three nucleon contact interaction terms suggested by chiral perturbation theory. The relationship of the two…
The construction of the potential energy surface (PES) of even a medium-sized molecule employing correlated theory, such as CCSD(T), is an arduous task due to the high computational cost. In this Letter, we report the possibility of…
Advancing the dynamics inference of power electronic systems (PES) to the real-time edge-side holds transform-ative potential for testing, control, and monitoring. How-ever, efficiently inferring the inherent hybrid continu-ous-discrete…
We study the $^6$He Borromean nucleus in coordinate representation within a three-body model with two-body potentials derived from cluster effective field theory (EFT). These potentials are originally developed in momentum space and Fourier…
We address the issue of determining an effective two-body interaction for mean-field calculations of energies of many-body systems. We show that the effective interaction is proportional to the phase shift, and demonstrate this result in…
We consider the non-relativistic four-body system with large scattering length and short-range interactions within an effective theory with contact interactions only. We compute the binding energies of the 4He tetramer and of…
The interactions between atoms and molecules may be described by a potential energy function of the nuclear coordinates. Non-bonded interactions are dominated by repulsive forces at short range and attractive dispersion forces at long…
Electron-electron correlation forms the basis of difficulties encountered in many-body problems. Accurate treatment of the correlation problem is likely to unravel some nice physical properties of matter embedded in this correlation. In an…
We present a simple, yet general, end-to-end deep neural network representation of the potential energy surface for atomic and molecular systems. This methodology, which we call Deep Potential, is "first-principle" based, in the sense that…