Related papers: The Alchemical Integral Transform revisited
The Alchemical Transfer Method (ATM) is herein validated against the relative binding free energies of a diverse set of protein-ligand complexes. We employed a streamlined setup workflow, a bespoke force field, and the AToM-OpenMM software…
We report hybridization induced transparency (HIT) in a composite medium consisting of a metamaterial and a dielectric. We develop an analytic model that explains HIT by coherent coupling between the hybridized local fields of the…
We study space-time noncommutativity applied to the hydrogen atom and its phenomenological effects. We find that it modifies the potential part of the Hamiltonian in such a way we get the Kratzer potential instead of the Coulomb one and…
We present a polynomial-time quantum algorithm for obtaining the energy spectrum of a physical system, i.e. the differences between the eigenvalues of the system's Hamiltonian, provided that the spectrum of interest contains at most a…
We consider a superintegrable Hamiltonian system in a two-dimensional space with a scalar potential that allows one quadratic and one cubic integral of motion. We construct the most general associative cubic algebra and we present specific…
We introduce and explore an approach for constructing force fields for small molecules, which combines intuitive low body order empirical force field terms with the concepts of data driven statistical fits of recent machine learned…
Electromagnetically induced transparency (EIT) and Autler-Townes splitting (ATS) are generally characterized and distinguished by the width of the transparency created in the absorption profile of a weak probe in presence of a strong…
Certain quantum mechanical systems with a discrete spectrum, whose observables are given by a transseries in $\hbar$, were shown to admit $\hbar_0$-deformations with Borel resummable expansions which reproduce the original model at…
Atomic transitions with orthogonal dipole moments can be made to interfere with each other by the use of an anisotropic environment. Here we describe, provide and apply a computational toolbox capable of algorithmically designing…
Interest in lossless nonlinearities has focussed on the the dispersive properties of $\Lambda $ systems under conditions of electromagnetically induced transparency (EIT). We generalize the lambda system by introducing further degenerate…
We describe a quantum perturbative approach to evaluating the phase shift of an atom interferometer in a weakly anharmonic trap. This provides a simple way to evaluate quantum corrections to the standard semi-classical approximation. The…
Amorphous materials are coming within reach of realistic computer simulations, but new approaches are needed to fully understand their intricate atomic structures. Here, we show how machine-learning (ML)-based techniques can give new,…
We introduce multiscale invariant dictionaries to estimate quantum chemical energies of organic molecules, from training databases. Molecular energies are invariant to isometric atomic displacements, and are Lipschitz continuous to…
In this article we have shown that the atomic states can be engineered by tunning the coupling Rabi frequency for a system with $\mathcal{N}$-type configuration. Electromagnetically induced transparency (EIT), Electromagnetically induced…
We introduce the alchemical harmonic approximation (AHA) of the absolute electronic energy for charge-neutral iso-electronic diatomics at fixed interatomic distance $d_0$. To account for variations in distance, we combine AHA with this…
We introduce an orbital free electron density functional approximation based on alchemical perturbation theory. Given convergent perturbations of a suitable reference system, the accuracy of popular self-consistent Kohn-Sham density…
We propose a variational quantum eigensolver suitable for exploring the phase structure of the multi-flavor Schwinger model in the presence of a chemical potential. The parametric ansatz circuit we design is capable of incorporating the…
We study in detail the interesting dynamical symmetry and its applications in various atomic systems with electromagnetically induced transparency (EIT) in this paper. By discovering the symmetrical Lie group of various atomic systems, such…
Amorphous and amorphous porous palladium are key materials for catalysis, hydrogen storage, and functional applications, but their complex structures present computational challenges. This study employs a deep neural network trained on…
Accurate dose-response forecasting under sparse sampling is central to precision pharmacotherapy. We present the Amortized In-Context Mixed-Effect Transformer (AICMET) model, a transformer-based latent-variable framework that unifies…