Related papers: Improving Potential Energy Surfaces Using Experime…
A quantum-mechanical model to calculate the electron energy-loss spectra (EELS) for the system of a closely located metallic nanoshell and a molecule has been developed. At the resonance between the molecular excitation and plasmon modes in…
We investigate the endofullerene system Ne@C$_{70}$, by constructing a three-dimensional Potential Energy Surface (PES) describing the translational motion of the Ne atom. We compare a plethora of electronic structure methods including:…
For calculating low-energy properties of a dilute gas of atoms interacting via a Feshbach resonance, we develop an effective theory in which the parameters that enter are an atom-molecule coupling strength and the magnetic moment of the…
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…
A non-relativistic system of three identical particles will display a rich set of universal features known as Efimov physics if the scattering length a is much larger than the range l of the underlying two-body interaction. An appropriate…
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…
Accurate, global Potential Energy Surfaces (PES) expressed in sum-of-products (SOP) form are a prerequisite for efficient high-dimensional quantum dynamics simulations using the MCTDH method. This work introduces a methodology for…
We report a detailed study of the stationary points (zero-force points) of the potential energy surface (PES) of a model structural glassformer. We compare stationary points found with two different algorithms (eigenvector following and…
We have carried out bound-state and low-energy quantum scattering calculations on He + NH (triplet Sigma) in magnetic fields, with the NH molecule in its n=1 rotationally excited states. We have explored the pattern of levels as a function…
Semi-empirical mass formula of the atomic nucleus describe binding energies of the nuclei. In the simple form of this formula, there are five terms related to the properties of the nuclear structure. The coefficients in each terms can be…
Hydrogen atom transfer (HAT) reactions are essential in many biological processes, such as radical migration in damaged proteins, but their mechanistic pathways remain incompletely understood. Simulating HAT is challenging due to the need…
We investigate the endofullerene system $^3$He@C$_{60}$ with a four-dimensional Potential Energy Surface (PES) to include the three He translational degrees of freedom and C$_{60}$ cage radius. We compare MP2, SCS-MP2, SOS-MP2, RPA@PBE and…
We report a set of adiabatic potential energy surfaces (PESs) for diiodomethane, including the ground electronic state and all excited states accessible via single-photon absorption near 260 nm. Although constrained to four dimensions,…
Ultracold fermionic Feshbach molecules are promising candidates for exploring quantum matter with strong $p$-wave interactions, however, their lifetimes were measured to be short. Here, we characterize the $p$-wave collisions of ultracold…
We find that universal three-body physics extends beyond the threshold regime to non-zero energies. For ultracold atomic gases with a negative two-body $s$-wave scattering length near a Feshbach resonance, we show the resonant peaks…
The accurate modeling of non-covalent interactions between helium and graphitic materials is important for understanding quantum phenomena in reduced dimensions, with the helium-benzene complex serving as the fundamental prototype. However,…
We consider a quantum model of two-channel scattering to describe the mechanism of a Feshbach resonance. We perform a rigorous analysis in order to count and localize the energy resonances in the perturbative regime, i.e., for small…
Multireference electron correlation methods describe static and dynamical electron correlation in a balanced way, and therefore, can yield accurate and predictive results even when single-reference methods or multiconfigurational…
SiC$_2$ is a fascinating molecule due to its unusual bonding and astrophysical importance. In this work, we report the first global potential energy surface (PES) for ground-state SiC$_2$ using the…
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…