Related papers: Improving Potential Energy Surfaces Using Experime…
The capability to tune the strength of the elastic interparticle interaction is crucial for many experiments with ultracold gases. Magnetic Feshbach resonances are a tool widely used for this purpose, but future experiments would benefit…
Feshbach scattering resonances are being utilized in atomic gases to explore the entire crossover region from a Bose-Einstein Condensation (BEC) of composite bosons to a Bardeen-Cooper-Schrieffer (BCS) of Cooper pairs. Several theoretical…
The potential energy surface (PES) of molecules with respect to their nuclear positions is a primary tool in understanding chemical reactions from first principles. However, obtaining this information is complicated by the fact that…
Recent work has shown that the many-body expansion of the interaction energy can effectively be used to develop analytical representations of global potential energy surfaces (PESs) for water. In this study, the role of short- and…
Electrochemical energy systems rely on particulate porous electrodes to store or convert energies. While the three-dimensional porous structures were introduced to maximize the interfacial area for better overall performance of the system,…
We have generalized the BOUND and MOLSCAT packages to allow calculations in basis sets where the monomer Hamiltonians are off-diagonal and used the new capability to carry out bound-state and scattering calculations on 3He-NH and 4He-NH as…
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…
High Tc superconductivity in FeAs-based multilayers (pnictides), evading temperature decoherence effects in a quantum condensate, is assigned to a Feshbach resonance (called also shape resonance) in the exchange-like interband pairing. The…
Understanding and controlling interactions of ultracold molecules is a cornerstone of quantum chemistry. While the laboratory creation of degenerate molecular gases comprised of bosonic atoms has unlocked powerful new platforms for quantum…
Feshbach resonances in ultra-cold atomic gases have led to some of the most important advances in atomic physics. They did not only enable ground breaking work in the BEC-BCS crossover regime [1], but are also widely used for the…
There has been a veritable explosion of methods and software to perform machine-learned regression on datasets of electronic energies and forces to develop high-dimensional machine learned potential energy surfaces (ML-PESs). A major, but…
We have measured a p-wave Feshbach resonance in a single-component, ultracold Fermi gas of potassium atoms. We have used this resonance to enhance the normally suppressed p-wave collision cross-section to values larger than the background…
The methanol molecule is a sensitive probe of astrochemistry, astrophysics, and fundamental physics. The first-principles elucidation and prediction of its rotation-torsional-vibrational motions are enabled in this work by the computation…
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…
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…
It is well-known that cold atoms near s-wave Feshbach resonances have universal properties that are insensitive to the short-range details of the interaction. What is less known is that atoms near higher partial wave Feshbach resonances…
A very accurate, (HF)$_2$ potential energy surface (PES) due to Huang et al. (J. Chem. Phys., 150, 154302 (2019)) is used to calculate the energy levels of the HF dimer by solving the nuclear-motion Schr\"{o}dinger equation using…
An overview of computational methods to describe high-dimensional potential energy surfaces suitable for atomistic simulations is given. Particular emphasis is put on accuracy, computability, transferability and extensibility of the methods…
We introduce an accurate and efficient algebraic technique for the computation of the vibrational spectra of triatomic molecules, of both linear and bent equilibrium geometry. The full three-dimensional potential energy surface (PES), which…
Calculations of transition intensities for small molecules like H$_2$O, CO, CO$_2$ based on s high-quality potential energy surface (PES) and dipole moment surface (DMS) can nowadays reach sub-percent accuracy. An extension of this…