Related papers: The Alchemical Integral Transform revisited
The heavy quark potential and particularly the one proposed by Richardson to incorporate both asymptotic freedom and linear confinement is analyzed in terms of a generalized Borel Transform recently proposed. We were able to obtain, in the…
In this work, we provide a detailed analysis of the issue of encoding of quantum information which is invariant with respect to arbitrary Lorentz transformations. We significantly extend already known results and provide compliments where…
Wave reflection by non-Hermitian antisymmetric parity-time (APT) photonics made of a balanced positive index material (PIM) and negative index material (NIM) is investigated. As one class of them satisfies a unitary relation, wave impedance…
Classical intermolecular potentials typically require an extensive parametrization procedure for any new compound considered. To do away with prior parametrization, we propose a combination of physics-based potentials with machine learning…
The calculation of potential energy surfaces for quantum dynamics can be a time consuming task -- especially when a high level of theory for the electronic structure calculation is required. We propose an adaptive interpolation algorithm…
We present a model which describes coherent and incoherent processes in continuous-variable atom-light interfaces. We assume Gaussian states for light and atoms and formulate the system dynamics in terms of first and second moments of the…
Machine learning interatomic potentials are revolutionizing large-scale, accurate atomistic modelling in material science and chemistry. Many potentials use atomic cluster expansion or equivariant message passing frameworks. Such frameworks…
Machine learning has emerged as an invaluable tool in many research areas. In the present work, we harness this power to predict highly accurate molecular infrared spectra with unprecedented computational efficiency. To account for…
We discuss how to include our recently proposed thermopotentiostat technique [Phys. Rev. Lett. 126, 136803 (2021)] into any existing ab initio molecular dynamics (AIMD) package. Using thermopotentiostat AIMD simulations in the canonical…
More than 15 years ago, a new approach to quantum mechanics was suggested, in which Hermiticity of the Hamiltonian was to be replaced by invariance under a discrete symmetry, the product of parity and time-reversal symmetry, $\mathcal{PT}$.…
Benchmarks of molecular machine learning models often treat the molecular representation as a neutral input format, yet the representation defines the syntax of validity, edit operations, and invariances that models implicitly learn. We…
Integral transformations of the QCD invariant (running) coupling and of some related objects are discussed. Special attention is paid to the Fourier transformation, that is to transition from the space-time to the energy--momentum…
The multichannel generalization of the theory of spectral, scattering and decay control is presented. New universal algorithms of construction of complex quantum systems with given properties are suggested. Particularly, transformations of…
We demonstrate an efficient and accurate, general-purpose first-principles blueprint for calculating anharmonic vibrational free energy and predicting structural phase transition temperatures of solids. Thermodynamic integration is…
The accurate prediction of protein-ligand binding affinities is crucial for drug discovery. Alchemical free energy calculations have become a popular tool for this purpose. However, the accuracy and reliability of these methods can vary…
The Transformer model, renowned for its powerful attention mechanism, has achieved state-of-the-art performance in various artificial intelligence tasks but faces challenges such as high computational cost and memory usage. Researchers are…
The asymptotic iteration method (AIM) is used to obtain both special exact solutions and general approximate solutions for a Hydrogen-like atom confined in a spherical box of arbitrary radius R. Critical box radii, at which states are no…
Lithium is a typical quantum solid, characterized by cubic structures at ambient pressure. As the pressure increases, it forms more complex structures and undergoes a metal-to-semiconductor transformation, complicating theoretical and…
We discuss a \Lambda-like model of atomic levels involving two autoionizing (AI) states of the same energy. The system is irradiated by two external electromagnetic fields (strong -- driving and weak -- probing ones). For such a system…
In this paper we investigate the shape invariance property of a potential in one dimension. We show that a simple ansatz allows us to reconstruct all the known shape invariant potentials in one dimension. This ansatz can be easily extended…