Related papers: A highly accurate {\it ab initio} potential energy…
We recently found that the electromagnetic scattering problem can be very fast in an approach expressing the fields in terms of orthonormal basis functions. In this paper we apply computational conformal geometry with the conformal energy…
A potential energy curve (PEC) accurate to a fraction of 1 ppm ($1:10^6$) is computed for the $^3\Sigma_\mathrm{u}^+$ state of He$_2$ endowed with relativistic and QED corrections. The nuclear Schr\"odinger equation is solved on this PEC…
A high-dimensional potential energy surface (PES) for CO interaction with the Au(111) surface is developed using a machine-learning algorithm. Including both molecular and surface coordinates, this PES enables the simulation of the recent…
Non-adiabatic effects play an important role in many chemical processes. In order to study the underlying non-adiabatic potential-energy surfaces (PESs), we present a locally-constrained density-functional theory approach, which enables us…
A neural network-based machine learning potential energy surface (PES) expressed in a matrix product operator (NN-MPO) is proposed. The MPO form enables efficient evaluation of high-dimensional integrals that arise in solving the…
The ESS$\nu$SB project proposes to base a neutrino ''Super Beam'' of unprecedented luminosity at the European Spallation Source. The original proposal identified the second peak of the oscillation probability as the optimal to maximize the…
BeH is one of the most important benchmark systems for ab initio methods and for studying Born-Oppenheimer breakdown. However the best empirical potential and best ab initio potential for the ground electronic state to date give drastically…
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…
In the interstellar medium (ISM), polycylic aromatic hydrocarbons (PAHs) are believed to be an important carbon reservoir, accounting for up to a quarter of all interstellar carbon in our galaxy. This makes the investigation of their…
We report the first full-dimensional potential energy surface (PES) and quantum mechanical close-coupling calculations for scattering of SiO due to H$_2$. The full-dimensional interaction potential surface was computed using the explicitly…
First principles calculations based on density functional theory are having an incerasing impact on our understanding of molecule-surface interactions. For example, calculations of the multi-dimensional potential energy surface have…
A four-dimensional potential energy surface for the interaction between He and HCN with vibrational bending is presented. Ab initio calculations were carried out at the coupled-cluster level with single and double excitations and a…
Methane is a potent greenhouse gas, and detecting its leaks early via hyperspectral satellite imagery can help mitigate climate change. Meanwhile, many existing missions operate in manual tasking regimes only, thus missing potential events…
The presence of sulfur atoms on the Pd(100) surface is known to hinder the dissociative adsorption of hydrogen. Using density-functional theory and the full-potential linear augmented plane-wave method, we investigate the potential energy…
We propose a method that exploits sparse representation of potential energy surfaces (PES) on a polynomial basis set selected by compressed sensing. The method is useful for studies involving large numbers of PES evaluations, such as the…
A typical task for classical and quantum computing in chemistry is finding a potential energy surface (PES) along a reaction coordinate, which involves solving the quantum chemistry problem for many points along the reaction path.…
A quantum electrodynamics (QED) correction surface for the simplest polyatomic and polyelectronic system H$_3^+$ is computed using an approximate procedure. This surface is used to calculate the shifts to vibration-rotation energy levels…
This work discusses a protocol for constructing highly accurate potential energy curves (PECs) for the lowest two states of Rb$_{2}^+$, i.e. $X\,{}^2{\Sigma}{_g^+}$ and $(1) {}^2\Sigma{_u^+}$, using an additivity scheme based on…
Improved jet energy scale corrections, based on a data sample corresponding to an integrated luminosity of 19.7 inverse-femtobarns collected by the CMS experiment in proton-proton collisions at a center-of-mass energy of 8 TeV, are…
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…