Related papers: Transferability and interpretability of vibrationa…
Numerical simulations of quantum field theories on lattices serve as a fundamental tool for studying the non-perturbative regime of the theories, where analytic tools often fall short. Challenges arise when one takes the continuum limit or…
A normalizing flow models a complex probability density as an invertible transformation of a simple base density. Flows based on either coupling or autoregressive transforms both offer exact density evaluation and sampling, but rely on the…
Vibrational dynamics in conventional molecules usually takes place on a timescale of picoseconds or shorter. A striking exception are ultralong-range Rydberg molecules, for which dynamics is dramatically slowed down as a consequence of the…
The problem of accelerating drug discovery relies heavily on automatic tools to optimize precursor molecules to afford them with better biochemical properties. Our work in this paper substantially extends prior state-of-the-art on…
A new physical implementation for quantum computation is proposed. The vibrational modes of molecules are used to encode qubit systems. Global quantum logic gates are realized using shaped femtosecond laser pulses which are calculated…
Continuous normalizing flows are known to be highly expressive and flexible, which allows for easier incorporation of large symmetries and makes them a powerful computational tool for lattice field theories. Building on previous work, we…
Normalizing flows are a powerful tool for building expressive distributions in high dimensions. So far, most of the literature has concentrated on learning flows on Euclidean spaces. Some problems however, such as those involving angles,…
Machine learning over-fitting caused by data scarcity greatly limits the application of machine learning for molecules. Due to manufacturing processes difference, big data is not always rendered available through computational chemistry…
Normalizing flows are a powerful class of generative models demonstrating strong performance in several speech and vision problems. In contrast to other generative models, normalizing flows are latent variable models with tractable…
Electric-dipole forbidden spectroscopic transitions in atoms form the basis of many advanced implementations of quantum computers, atomic clocks and quantum sensors. Coherently addressing such transitions in molecules which are among the…
A rigorous quantum description of molecular dynamics with a particular emphasis on internal observables is developed accounting explicitly for kinetic couplings between nuclei and electrons. Rotational modes are treated in a genuinely…
Non-spherical particles transported by turbulent flow have a rich dynamics that combines their translational and rotational motions. Here, the focus is on small, heavy, inertial particles with a spheroidal shape fully prescribed by their…
We propose a new approach to the theory of normal forms for Hamiltonian systems near a non-resonant elliptic singular point. We consider the space of all Hamiltonian functions with such an equilibrium position at the origin and construct a…
This notebook tutorial demonstrates a method for sampling Boltzmann distributions of lattice field theories using a class of machine learning models known as normalizing flows. The ideas and approaches proposed in arXiv:1904.12072,…
Classical algorithms for predicting the equilibrium geometry of strongly correlated molecules require expensive wave function methods that become impractical already for few-atom systems. In this work, we introduce a variational quantum…
We study the translational and rotational dynamics of neutrally-buoyant finite-size spheroids in hydrodynamic turbulence by means of fully resolved numerical simulations. We examine axisymmetric shapes, from oblate to prolate, and the…
A key challenge in designing normalizing flows is finding expressive scalar bijections that remain invertible with tractable Jacobians. Existing approaches face trade-offs: affine transformations are smooth and analytically invertible but…
The standard Bloch oscillation normally refers to the oscillatory tunneling dynamics of quantum particles in a periodic lattice plus a linear gradient. In this work we theoretically investigate the generalized form of the Bloch oscillation…
Wavelets are a useful basis for constructing solutions of the integral and differential equations of scattering theory. Wavelet bases efficiently represent functions with smooth structures on different scales, and the matrix representation…
Understanding the molecular vibrations underlying each of the unknown infrared emission (UIE) bands (such as those found at 3.3, 3.4, 3.5, 6.2, 6.9, 7.7, 11.3, 15.8, 16.4, 18.9 mm) observed in or towards astronomical objects is a vital link…